Quantitative Structure-Activity Relationship
Structure-Activity Relationship
Molecular Structure
Mescaline
Drug Design
Models, Molecular
Models, Chemical
Binding Sites
Ligands
Amino Acid Sequence
Protein Conformation
Magnetic Resonance Spectroscopy
Molecular Sequence Data
Protein Binding
Cobra Cardiotoxin Proteins
Chalcones
Stereoisomerism
Catalysis
Furans
Small Molecule Libraries
Substrate Specificity
Dose-Response Relationship, Drug
Physicochemical Phenomena
Enzyme Inhibitors
Chemistry, Physical
Drug Evaluation, Preclinical
Inhibitory Concentration 50
Free Radical Scavengers
Binding, Competitive
Microbial Sensitivity Tests
Peptides
Action of partially thiolated polynucleotides on the DNA polymerase alpha from regenerating rat liver. (1/32454)
The effects of partially thiolated polynucleotides on the DNA polymerase alpha from regenerating rat liver were investigated. The enzyme was isolated from the nuclear fraction essentially according to the method of Baril et al.; it was characterized as the alpha polymerase on the basis of its response to synthetic templates and its inhibition with N-ethylmaleimide. Although polycytidylic acid had no effect on the DNA polymerase alpha either as a template or as an inhibitor, partially thiolated polycytidylic acid (MPC) was found to be a potent inhibitor, its activity being directly related to its extent of thiolation (percentage of 5-mercaptocytidylate units in the polymer). In comparison, the DNA polymerase beta which was purified from normal rat liver nuclear fraction, was much less sensitive to inhibition by MPC. Analysis of the inhibition of the alpha polymerase by the method of Lineweaver and Burk showed that the inhibitory action of MPC was competitively reversible with the DNA template, but the binding of the 7.2%-thiolated MPC to the enzyme was much stronger than that of the template (Ki/Km less than 0.03). Polyuridylic acid as such showed some inhibitory activity which increased on partial thiolation, but the 8.4%-thiolated polyuridylic acid was less active than the 7.2% MPC. When MPC was annealed with polyinosinic acid, it lost 80% of its inhibitory activity in the double-stranded configuration. However, 1 to 2%-thiolated DNA isolates were significantly more potent inhibitors than were comparable (1.2%-thiolated) MPC and showed competitive reversibility with the unmodified (but "activated") DNA template. These results indicate that the inhibitory activities of partially thiolated polynucleotides depend not only on the percentage of 5-mercapto groups but also on the configuration, base composition, and other specific structural properties. (+info)Cooperative binding of heat shock factor to the yeast HSP82 promoter in vivo and in vitro. (2/32454)
Previous work has shown that heat shock factor (HSF) plays a central role in remodeling the chromatin structure of the yeast HSP82 promoter via constitutive interactions with its high-affinity binding site, heat shock element 1 (HSE1). The HSF-HSE1 interaction is also critical for stimulating both basal (noninduced) and induced transcription. By contrast, the function of the adjacent, inducibly occupied HSE2 and -3 is unknown. In this study, we examined the consequences of mutations in HSE1, HSE2, and HSE3 on HSF binding and transactivation. We provide evidence that in vivo, HSF binds to these three sites cooperatively. This cooperativity is seen both before and after heat shock, is required for full inducibility, and can be recapitulated in vitro on both linear and supercoiled templates. Quantitative in vitro footprinting reveals that occupancy of HSE2 and -3 by Saccharomyces cerevisiae HSF (ScHSF) is enhanced approximately 100-fold through cooperative interactions with the HSF-HSE1 complex. HSE1 point mutants, whose basal transcription is virtually abolished, are functionally compensated by cooperative interactions with HSE2 and -3 following heat shock, resulting in robust inducibility. Using a competition binding assay, we show that the affinity of recombinant HSF for the full-length HSP82 promoter is reduced nearly an order of magnitude by a single-point mutation within HSE1, paralleling the effect of these mutations on noninduced transcript levels. We propose that the remodeled chromatin phenotype previously shown for HSE1 point mutants (and lost in HSE1 deletion mutants) stems from the retention of productive, cooperative interactions between HSF and its target binding sites. (+info)The abundance of cell cycle regulatory protein Cdc4p is controlled by interactions between its F box and Skp1p. (3/32454)
Posttranslational modification of a protein by ubiquitin usually results in rapid degradation of the ubiquitinated protein by the proteasome. The transfer of ubiquitin to substrate is a multistep process. Cdc4p is a component of a ubiquitin ligase that tethers the ubiquitin-conjugating enzyme Cdc34p to its substrates. Among the domains of Cdc4p that are crucial for function are the F-box, which links Cdc4p to Cdc53p through Skp1p, and the WD-40 repeats, which are required for binding the substrate for Cdc34p. In addition to Cdc4p, other F-box proteins, including Grr1p and Met30p, may similarly act together with Cdc53p and Skp1p to function as ubiquitin ligase complexes. Because the relative abundance of these complexes, known collectively as SCFs, is important for cell viability, we have sought evidence of mechanisms that modulate F-box protein regulation. Here we demonstrate that the abundance of Cdc4p is subject to control by a peptide segment that we term the R-motif (for "reduced abundance"). Furthermore, we show that binding of Skp1p to the F-box of Cdc4p inhibits R-motif-dependent degradation of Cdc4p. These results suggest a general model for control of SCF activities. (+info)The Gab1 PH domain is required for localization of Gab1 at sites of cell-cell contact and epithelial morphogenesis downstream from the met receptor tyrosine kinase. (4/32454)
Stimulation of the hepatocyte growth factor (HGF) receptor tyrosine kinase, Met, induces mitogenesis, motility, invasion, and branching tubulogenesis of epithelial and endothelial cell lines in culture. We have previously shown that Gab1 is the major phosphorylated protein following stimulation of the Met receptor in epithelial cells that undergo a morphogenic program in response to HGF. Gab1 is a member of the family of IRS-1-like multisubstrate docking proteins and, like IRS-1, contains an amino-terminal pleckstrin homology domain, in addition to multiple tyrosine residues that are potential binding sites for proteins that contain SH2 or PTB domains. Following stimulation of epithelial cells with HGF, Gab1 associates with phosphatidylinositol 3-kinase and the tyrosine phosphatase SHP2. Met receptor mutants that are impaired in their association with Gab1 fail to induce branching tubulogenesis. Overexpression of Gab1 rescues the Met-dependent tubulogenic response in these cell lines. The ability of Gab1 to promote tubulogenesis is dependent on its pleckstrin homology domain. Whereas the wild-type Gab1 protein is localized to areas of cell-cell contact, a Gab1 protein lacking the pleckstrin homology domain is localized predominantly in the cytoplasm. Localization of Gab1 to areas of cell-cell contact is inhibited by LY294002, demonstrating that phosphatidylinositol 3-kinase activity is required. These data show that Gab1 is an important mediator of branching tubulogenesis downstream from the Met receptor and identify phosphatidylinositol 3-kinase and the Gab1 pleckstrin homology domain as crucial for subcellular localization of Gab1 and biological responses. (+info)Different regulation of the p53 core domain activities 3'-to-5' exonuclease and sequence-specific DNA binding. (5/32454)
In this study we further characterized the 3'-5' exonuclease activity intrinsic to wild-type p53. We showed that this activity, like sequence-specific DNA binding, is mediated by the p53 core domain. Truncation of the C-terminal 30 amino acids of the p53 molecule enhanced the p53 exonuclease activity by at least 10-fold, indicating that this activity, like sequence-specific DNA binding, is negatively regulated by the C-terminal basic regulatory domain of p53. However, treatments which activated sequence-specific DNA binding of p53, like binding of the monoclonal antibody PAb421, which recognizes a C-terminal epitope on p53, or a higher phosphorylation status, strongly inhibited the p53 exonuclease activity. This suggests that at least on full-length p53, sequence-specific DNA binding and exonuclease activities are subject to different and seemingly opposing regulatory mechanisms. Following up the recent discovery in our laboratory that p53 recognizes and binds with high affinity to three-stranded DNA substrates mimicking early recombination intermediates (C. Dudenhoeffer, G. Rohaly, K. Will, W. Deppert, and L. Wiesmueller, Mol. Cell. Biol. 18:5332-5342), we asked whether such substrates might be degraded by the p53 exonuclease. Addition of Mg2+ ions to the binding assay indeed started the p53 exonuclease and promoted rapid degradation of the bound, but not of the unbound, substrate, indicating that specifically recognized targets can be subjected to exonucleolytic degradation by p53 under defined conditions. (+info)The highly conserved beta-hairpin of the paired DNA-binding domain is required for assembly of Pax-Ets ternary complexes. (6/32454)
Pax family transcription factors bind DNA through the paired domain. This domain, which is comprised of two helix-turn-helix motifs and a beta-hairpin structure, is a target of mutations in congenital disorders of mice and humans. Previously, we showed that Pax-5 (B-cell-specific activator protein) recruits proteins of the Ets proto-oncogene family to bind a composite DNA site that is essential for efficient transcription of the early-B-cell-specific mb-1 promoter. Here, evidence is provided for specific interactions between Ets-1 and the amino-terminal subdomains of Pax proteins. By tethering deletion fragments of Pax-5 to a heterologous DNA-binding domain, we show that 73 amino acids (amino acids 12 to 84) of its amino-terminal subdomain can recruit the ETS domain of Ets-1 to bind the composite site. Furthermore, an amino acid (Gln22) within the highly conserved beta-hairpin motif of Pax-5 is essential for efficient recruitment of Ets-1. The ability to recruit Ets proteins to bind DNA is a shared property of Pax proteins, as demonstrated by cooperative DNA binding of Ets-1 with sequences derived from the paired domains of Pax-2 and Pax-3. The strict conservation of sequences required for recruitment of Ets proteins suggests that Pax-Ets interactions are important for regulating transcription in diverse tissues during cellular differentiation. (+info)Ligand substitution of receptor targeted DNA complexes affects gene transfer into hepatoma cells. (7/32454)
We have targeted the serpin enzyme complex receptor for gene transfer in human hepatoma cell lines using peptides < 30 amino acids in length which contain the five amino acid recognition sequence for this receptor, coupled to poly K of average chain length 100 K, using the heterobifunctional coupling reagent sulfo-LC SPDP. The number of sulfo-LC SPDP modified poly-L-lysine residues, as well as the degree of peptide substitution was assessed by nuclear magnetic resonance spectroscopy. Conjugates were prepared in which 3.5%, 7.8% or 26% of the lysine residues contained the sulfo-LC SPDP moiety. Each of these conjugates was then coupled with ligand peptides so that one in 370, one in 1039, or one in 5882 lysines were substituted with receptor ligand. Electron microscopy and atomic force microscopy were used to assess complex structure and size. HuH7 human hepatoma cells were transfected with complexes of these conjugates with the plasmid pGL3 and luciferase expression measured 2 to 16 days after treatment. All the protein conjugates in which 26% of the K residues were modified with sulfo-LC SPDP were poor gene transfer reagents. Complexes containing less substituted poly K, averaged 17 +/- 0.5 nm in diameter and gave peak transgene expression of 3-4 x 10(6) ILU/mg which persisted (> 7 x 10(5) ILU) at 16 days. Of these, more substituted polymers condensed DNA into complexes averaging 20 +/- 0.7 nm in diameter and gave five-fold less luciferase than complexes containing less substituted conjugates. As few as eight to 11 ligands per complex are optimal for DNA delivery via the SEC receptor. The extent of substitution of receptor-mediated gene transfer complexes affects the size of the complexes, as well as the intensity and duration of transgene expression. These observations may permit tailoring of complex construction for the usage required. (+info)Kinetics of oxidation of aliphatic and aromatic thiols by myeloperoxidase compounds I and II. (8/32454)
Myeloperoxidase (MPO) is the most abundant protein in neutrophils and plays a central role in microbial killing and inflammatory tissue damage. Because most of the non-steroidal anti-inflammatory drugs and other drugs contain a thiol group, it is necessary to understand how these substrates are oxidized by MPO. We have performed transient kinetic measurements to study the oxidation of 14 aliphatic and aromatic mono- and dithiols by the MPO intermediates, Compound I (k3) and Compound II (k4), using sequential mixing stopped-flow techniques. The one-electron reduction of Compound I by aromatic thiols (e.g. methimidazole, 2-mercaptopurine and 6-mercaptopurine) varied by less than a factor of seven (between 1.39 +/- 0.12 x 10(5) M(-1) s(-1) and 9.16 +/- 1.63 x 10(5) M(-1) s(-1)), whereas reduction by aliphatic thiols was demonstrated to depend on their overall net charge and hydrophobic character and not on the percentage of thiol deprotonation or redox potential. Cysteamine, cysteine methyl ester, cysteine ethyl ester and alpha-lipoic acid showed k3 values comparable to aromatic thiols, whereas a free carboxy group (e.g. cysteine, N-acetylcysteine, glutathione) diminished k3 dramatically. The one-electron reduction of Compound II was far more constrained by the nature of the substrate. Reduction by methimidazole, 2-mercaptopurine and 6-mercaptopurine showed second-order rate constants (k4) of 1.33 +/- 0.08 x 10(5) M(-1) s(-1), 5.25 +/- 0.07 x 10(5) M(-1) s(-1) and 3.03 +/- 0.07 x 10(3) M(-1) s(-1). Even at high concentrations cysteine, penicillamine and glutathione could not reduce Compound II, whereas cysteamine (4.27 +/- 0.05 x 10(3) M(-1) s(-1)), cysteine methyl ester (8.14 +/- 0.08 x 10(3) M(-1) s(-1)), cysteine ethyl ester (3.76 +/- 0.17 x 10(3) M(-1) s(-1)) and alpha-lipoic acid (4.78 +/- 0.07 x 10(4) M(-1) s(-1)) were demonstrated to reduce Compound II and thus could be expected to be oxidized by MPO without co-substrates. (+info)Quantitative Structure-Activity Relationship (QSAR) is a method used in toxicology and medicinal chemistry that attempts to establish mathematical relationships between the chemical structure of a compound and its biological activity. QSAR models are developed using statistical methods to analyze a set of compounds with known biological activities and their structural properties, which are represented as numerical or categorical descriptors. These models can then be used to predict the biological activity of new, structurally similar compounds.
QSAR models have been widely used in drug discovery and development, as well as in chemical risk assessment, to predict the potential toxicity of chemicals based on their structural properties. The accuracy and reliability of QSAR predictions depend on various factors, including the quality and diversity of the data used to develop the models, the choice of descriptors and statistical methods, and the applicability domain of the models.
In summary, QSAR is a quantitative method that uses mathematical relationships between chemical structure and biological activity to predict the potential toxicity or efficacy of new compounds based on their structural properties.
A Structure-Activity Relationship (SAR) in the context of medicinal chemistry and pharmacology refers to the relationship between the chemical structure of a drug or molecule and its biological activity or effect on a target protein, cell, or organism. SAR studies aim to identify patterns and correlations between structural features of a compound and its ability to interact with a specific biological target, leading to a desired therapeutic response or undesired side effects.
By analyzing the SAR, researchers can optimize the chemical structure of lead compounds to enhance their potency, selectivity, safety, and pharmacokinetic properties, ultimately guiding the design and development of novel drugs with improved efficacy and reduced toxicity.
Molecular structure, in the context of biochemistry and molecular biology, refers to the arrangement and organization of atoms and chemical bonds within a molecule. It describes the three-dimensional layout of the constituent elements, including their spatial relationships, bond lengths, and angles. Understanding molecular structure is crucial for elucidating the functions and reactivities of biological macromolecules such as proteins, nucleic acids, lipids, and carbohydrates. Various experimental techniques, like X-ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, and cryo-electron microscopy (cryo-EM), are employed to determine molecular structures at atomic resolution, providing valuable insights into their biological roles and potential therapeutic targets.
Mescaline is a naturally occurring psychoactive alkaloid that is found in several species of cacti, including the peyote (Lophophora williamsii), San Pedro (Echinopsis pachanoi), and Peruvian torch (Echinopsis peruviana) cacti. It is known for its ability to produce profound changes in consciousness, mood, and perception when ingested.
In a medical context, mescaline is classified as a hallucinogen or psychedelic drug. It works by binding to serotonin receptors in the brain, which leads to altered states of consciousness, including visual hallucinations, distorted perceptions of time and space, and altered emotional states.
It's important to note that while mescaline has been used for centuries in religious and spiritual practices among indigenous communities, its use is not without risks. High doses can lead to unpleasant or even dangerous psychological effects, such as anxiety, panic, and psychosis. Additionally, the legal status of mescaline varies by country and region, so it's important to be aware of local laws and regulations before using it.
'Salvia officinalis', also known as garden sage or common sage, is not a medical condition but an herb that has been used in traditional medicine. Here's the botanical definition:
Salvia officinalis, commonly known as sage, garden sage, or common sage, is a perennial, evergreen subshrub, with woody stems, grayish leaves, and blue to purplish flowers. It belongs to the Lamiaceae family, also known as the mint family. The plant is native to the Mediterranean region and has been cultivated throughout the world for its aromatic leaves, which are used in cooking, cosmetics, and medicinal preparations.
In traditional medicine, sage leaves have been used to treat various conditions, such as sore throats, coughs, colds, and digestive issues. However, it is essential to note that the effectiveness of sage for these uses has not been thoroughly studied in clinical trials, and its use should not replace conventional medical care. Always consult with a healthcare professional before starting any new treatment or therapy.
"Drug design" is the process of creating and developing a new medication or therapeutic agent to treat or prevent a specific disease or condition. It involves identifying potential targets within the body, such as proteins or enzymes that are involved in the disease process, and then designing small molecules or biologics that can interact with these targets to produce a desired effect.
The drug design process typically involves several stages, including:
1. Target identification: Researchers identify a specific molecular target that is involved in the disease process.
2. Lead identification: Using computational methods and high-throughput screening techniques, researchers identify small molecules or biologics that can interact with the target.
3. Lead optimization: Researchers modify the chemical structure of the lead compound to improve its ability to interact with the target, as well as its safety and pharmacokinetic properties.
4. Preclinical testing: The optimized lead compound is tested in vitro (in a test tube or petri dish) and in vivo (in animals) to evaluate its safety and efficacy.
5. Clinical trials: If the preclinical testing is successful, the drug moves on to clinical trials in humans to further evaluate its safety and efficacy.
The ultimate goal of drug design is to create a new medication that is safe, effective, and can be used to improve the lives of patients with a specific disease or condition.
Molecular models are three-dimensional representations of molecular structures that are used in the field of molecular biology and chemistry to visualize and understand the spatial arrangement of atoms and bonds within a molecule. These models can be physical or computer-generated and allow researchers to study the shape, size, and behavior of molecules, which is crucial for understanding their function and interactions with other molecules.
Physical molecular models are often made up of balls (representing atoms) connected by rods or sticks (representing bonds). These models can be constructed manually using materials such as plastic or wooden balls and rods, or they can be created using 3D printing technology.
Computer-generated molecular models, on the other hand, are created using specialized software that allows researchers to visualize and manipulate molecular structures in three dimensions. These models can be used to simulate molecular interactions, predict molecular behavior, and design new drugs or chemicals with specific properties. Overall, molecular models play a critical role in advancing our understanding of molecular structures and their functions.
Molecular conformation, also known as spatial arrangement or configuration, refers to the specific three-dimensional shape and orientation of atoms that make up a molecule. It describes the precise manner in which bonds between atoms are arranged around a molecular framework, taking into account factors such as bond lengths, bond angles, and torsional angles.
Conformational isomers, or conformers, are different spatial arrangements of the same molecule that can interconvert without breaking chemical bonds. These isomers may have varying energies, stability, and reactivity, which can significantly impact a molecule's biological activity and function. Understanding molecular conformation is crucial in fields such as drug design, where small changes in conformation can lead to substantial differences in how a drug interacts with its target.
A chemical model is a simplified representation or description of a chemical system, based on the laws of chemistry and physics. It is used to explain and predict the behavior of chemicals and chemical reactions. Chemical models can take many forms, including mathematical equations, diagrams, and computer simulations. They are often used in research, education, and industry to understand complex chemical processes and develop new products and technologies.
For example, a chemical model might be used to describe the way that atoms and molecules interact in a particular reaction, or to predict the properties of a new material. Chemical models can also be used to study the behavior of chemicals at the molecular level, such as how they bind to each other or how they are affected by changes in temperature or pressure.
It is important to note that chemical models are simplifications of reality and may not always accurately represent every aspect of a chemical system. They should be used with caution and validated against experimental data whenever possible.
In the context of medical and biological sciences, a "binding site" refers to a specific location on a protein, molecule, or cell where another molecule can attach or bind. This binding interaction can lead to various functional changes in the original protein or molecule. The other molecule that binds to the binding site is often referred to as a ligand, which can be a small molecule, ion, or even another protein.
The binding between a ligand and its target binding site can be specific and selective, meaning that only certain ligands can bind to particular binding sites with high affinity. This specificity plays a crucial role in various biological processes, such as signal transduction, enzyme catalysis, or drug action.
In the case of drug development, understanding the location and properties of binding sites on target proteins is essential for designing drugs that can selectively bind to these sites and modulate protein function. This knowledge can help create more effective and safer therapeutic options for various diseases.
In the context of medicine and pharmacology, "kinetics" refers to the study of how a drug moves throughout the body, including its absorption, distribution, metabolism, and excretion (often abbreviated as ADME). This field is called "pharmacokinetics."
1. Absorption: This is the process of a drug moving from its site of administration into the bloodstream. Factors such as the route of administration (e.g., oral, intravenous, etc.), formulation, and individual physiological differences can affect absorption.
2. Distribution: Once a drug is in the bloodstream, it gets distributed throughout the body to various tissues and organs. This process is influenced by factors like blood flow, protein binding, and lipid solubility of the drug.
3. Metabolism: Drugs are often chemically modified in the body, typically in the liver, through processes known as metabolism. These changes can lead to the formation of active or inactive metabolites, which may then be further distributed, excreted, or undergo additional metabolic transformations.
4. Excretion: This is the process by which drugs and their metabolites are eliminated from the body, primarily through the kidneys (urine) and the liver (bile).
Understanding the kinetics of a drug is crucial for determining its optimal dosing regimen, potential interactions with other medications or foods, and any necessary adjustments for special populations like pediatric or geriatric patients, or those with impaired renal or hepatic function.
A ligand, in the context of biochemistry and medicine, is a molecule that binds to a specific site on a protein or a larger biomolecule, such as an enzyme or a receptor. This binding interaction can modify the function or activity of the target protein, either activating it or inhibiting it. Ligands can be small molecules, like hormones or neurotransmitters, or larger structures, like antibodies. The study of ligand-protein interactions is crucial for understanding cellular processes and developing drugs, as many therapeutic compounds function by binding to specific targets within the body.
An amino acid sequence is the specific order of amino acids in a protein or peptide molecule, formed by the linking of the amino group (-NH2) of one amino acid to the carboxyl group (-COOH) of another amino acid through a peptide bond. The sequence is determined by the genetic code and is unique to each type of protein or peptide. It plays a crucial role in determining the three-dimensional structure and function of proteins.
Protein conformation refers to the specific three-dimensional shape that a protein molecule assumes due to the spatial arrangement of its constituent amino acid residues and their associated chemical groups. This complex structure is determined by several factors, including covalent bonds (disulfide bridges), hydrogen bonds, van der Waals forces, and ionic bonds, which help stabilize the protein's unique conformation.
Protein conformations can be broadly classified into two categories: primary, secondary, tertiary, and quaternary structures. The primary structure represents the linear sequence of amino acids in a polypeptide chain. The secondary structure arises from local interactions between adjacent amino acid residues, leading to the formation of recurring motifs such as α-helices and β-sheets. Tertiary structure refers to the overall three-dimensional folding pattern of a single polypeptide chain, while quaternary structure describes the spatial arrangement of multiple folded polypeptide chains (subunits) that interact to form a functional protein complex.
Understanding protein conformation is crucial for elucidating protein function, as the specific three-dimensional shape of a protein directly influences its ability to interact with other molecules, such as ligands, nucleic acids, or other proteins. Any alterations in protein conformation due to genetic mutations, environmental factors, or chemical modifications can lead to loss of function, misfolding, aggregation, and disease states like neurodegenerative disorders and cancer.
Magnetic Resonance Spectroscopy (MRS) is a non-invasive diagnostic technique that provides information about the biochemical composition of tissues, including their metabolic state. It is often used in conjunction with Magnetic Resonance Imaging (MRI) to analyze various metabolites within body tissues, such as the brain, heart, liver, and muscles.
During MRS, a strong magnetic field, radio waves, and a computer are used to produce detailed images and data about the concentration of specific metabolites in the targeted tissue or organ. This technique can help detect abnormalities related to energy metabolism, neurotransmitter levels, pH balance, and other biochemical processes, which can be useful for diagnosing and monitoring various medical conditions, including cancer, neurological disorders, and metabolic diseases.
There are different types of MRS, such as Proton (^1^H) MRS, Phosphorus-31 (^31^P) MRS, and Carbon-13 (^13^C) MRS, each focusing on specific elements or metabolites within the body. The choice of MRS technique depends on the clinical question being addressed and the type of information needed for diagnosis or monitoring purposes.
Molecular sequence data refers to the specific arrangement of molecules, most commonly nucleotides in DNA or RNA, or amino acids in proteins, that make up a biological macromolecule. This data is generated through laboratory techniques such as sequencing, and provides information about the exact order of the constituent molecules. This data is crucial in various fields of biology, including genetics, evolution, and molecular biology, allowing for comparisons between different organisms, identification of genetic variations, and studies of gene function and regulation.
Protein binding, in the context of medical and biological sciences, refers to the interaction between a protein and another molecule (known as the ligand) that results in a stable complex. This process is often reversible and can be influenced by various factors such as pH, temperature, and concentration of the involved molecules.
In clinical chemistry, protein binding is particularly important when it comes to drugs, as many of them bind to proteins (especially albumin) in the bloodstream. The degree of protein binding can affect a drug's distribution, metabolism, and excretion, which in turn influence its therapeutic effectiveness and potential side effects.
Protein-bound drugs may be less available for interaction with their target tissues, as only the unbound or "free" fraction of the drug is active. Therefore, understanding protein binding can help optimize dosing regimens and minimize adverse reactions.
Cobra cardiotoxin proteins are a type of toxin found in the venom of some cobra snakes. These toxins belong to a larger group of proteins known as three-finger toxins, due to their distinctive three-dimensional shape. Cardiotoxins are so named because they specifically target and disrupt the function of heart muscle cells, leading to serious cardiovascular symptoms such as abnormal heart rhythms, low blood pressure, and even heart failure in severe cases.
Cardiotoxins work by binding to and inserting themselves into the membrane of heart muscle cells, where they form pores that disrupt the electrical activity of the cells. This can lead to arrhythmias, or abnormal heart rhythms, which can be life-threatening in severe cases. Cardiotoxins can also cause direct damage to heart muscle cells, leading to decreased contractility and reduced pumping efficiency of the heart.
Cobra cardiotoxin proteins are being studied for their potential therapeutic uses, particularly in the development of new drugs for the treatment of heart disease. However, they are also a significant medical concern in areas where cobra snakes are common, as their venom can cause serious and potentially fatal symptoms in humans and animals.
Chalcones are a class of compounds that have a chemical structure consisting of two aromatic rings connected by a three-carbon α,β-unsaturated carbonyl system. The name "chalcone" is derived from the Greek word "chalcos," meaning copper, due to the yellow color that many chalcones exhibit.
Chalcones are synthesized through a reaction known as the Claisen-Schmidt condensation between an aldehyde and a ketone. They are important intermediates in the biosynthesis of flavonoids, which are a large group of plant pigments that have various biological activities, such as antioxidant, anti-inflammatory, and anticancer properties.
Chalcones themselves have been studied for their potential medicinal properties, including their ability to inhibit the growth of cancer cells, bacteria, and fungi. However, more research is needed to fully understand their mechanisms of action and safety profiles before they can be developed into drugs.
Stereoisomerism is a type of isomerism (structural arrangement of atoms) in which molecules have the same molecular formula and sequence of bonded atoms, but differ in the three-dimensional orientation of their atoms in space. This occurs when the molecule contains asymmetric carbon atoms or other rigid structures that prevent free rotation, leading to distinct spatial arrangements of groups of atoms around a central point. Stereoisomers can have different chemical and physical properties, such as optical activity, boiling points, and reactivities, due to differences in their shape and the way they interact with other molecules.
There are two main types of stereoisomerism: enantiomers (mirror-image isomers) and diastereomers (non-mirror-image isomers). Enantiomers are pairs of stereoisomers that are mirror images of each other, but cannot be superimposed on one another. Diastereomers, on the other hand, are non-mirror-image stereoisomers that have different physical and chemical properties.
Stereoisomerism is an important concept in chemistry and biology, as it can affect the biological activity of molecules, such as drugs and natural products. For example, some enantiomers of a drug may be active, while others are inactive or even toxic. Therefore, understanding stereoisomerism is crucial for designing and synthesizing effective and safe drugs.
Catalysis is the process of increasing the rate of a chemical reaction by adding a substance known as a catalyst, which remains unchanged at the end of the reaction. A catalyst lowers the activation energy required for the reaction to occur, thereby allowing the reaction to proceed more quickly and efficiently. This can be particularly important in biological systems, where enzymes act as catalysts to speed up metabolic reactions that are essential for life.
Furans are not a medical term, but a class of organic compounds that contain a four-membered ring with four atoms, usually carbon and oxygen. They can be found in some foods and have been used in the production of certain industrial chemicals. Some furan derivatives have been identified as potentially toxic or carcinogenic, but the effects of exposure to these substances depend on various factors such as the level and duration of exposure.
In a medical context, furans may be mentioned in relation to environmental exposures, food safety, or occupational health. For example, some studies have suggested that high levels of exposure to certain furan compounds may increase the risk of liver damage or cancer. However, more research is needed to fully understand the potential health effects of these substances.
It's worth noting that furans are not a specific medical condition or diagnosis, but rather a class of chemical compounds with potential health implications. If you have concerns about exposure to furans or other environmental chemicals, it's best to consult with a healthcare professional for personalized advice and recommendations.
A Small Molecule Library is a collection of a large number of chemically synthesized, low molecular weight (typically under 900 daltons) compounds, which are used in drug discovery and development research. These libraries contain diverse structures and chemical properties, allowing researchers to screen them against specific targets, such as proteins or genes, to identify potential lead compounds that can be further optimized for therapeutic use. The use of small molecule libraries enables high-throughput screening, which is a rapid and efficient method to identify potential drug candidates.
Substrate specificity in the context of medical biochemistry and enzymology refers to the ability of an enzyme to selectively bind and catalyze a chemical reaction with a particular substrate (or a group of similar substrates) while discriminating against other molecules that are not substrates. This specificity arises from the three-dimensional structure of the enzyme, which has evolved to match the shape, charge distribution, and functional groups of its physiological substrate(s).
Substrate specificity is a fundamental property of enzymes that enables them to carry out highly selective chemical transformations in the complex cellular environment. The active site of an enzyme, where the catalysis takes place, has a unique conformation that complements the shape and charge distribution of its substrate(s). This ensures efficient recognition, binding, and conversion of the substrate into the desired product while minimizing unwanted side reactions with other molecules.
Substrate specificity can be categorized as:
1. Absolute specificity: An enzyme that can only act on a single substrate or a very narrow group of structurally related substrates, showing no activity towards any other molecule.
2. Group specificity: An enzyme that prefers to act on a particular functional group or class of compounds but can still accommodate minor structural variations within the substrate.
3. Broad or promiscuous specificity: An enzyme that can act on a wide range of structurally diverse substrates, albeit with varying catalytic efficiencies.
Understanding substrate specificity is crucial for elucidating enzymatic mechanisms, designing drugs that target specific enzymes or pathways, and developing biotechnological applications that rely on the controlled manipulation of enzyme activities.
A dose-response relationship in the context of drugs refers to the changes in the effects or symptoms that occur as the dose of a drug is increased or decreased. Generally, as the dose of a drug is increased, the severity or intensity of its effects also increases. Conversely, as the dose is decreased, the effects of the drug become less severe or may disappear altogether.
The dose-response relationship is an important concept in pharmacology and toxicology because it helps to establish the safe and effective dosage range for a drug. By understanding how changes in the dose of a drug affect its therapeutic and adverse effects, healthcare providers can optimize treatment plans for their patients while minimizing the risk of harm.
The dose-response relationship is typically depicted as a curve that shows the relationship between the dose of a drug and its effect. The shape of the curve may vary depending on the drug and the specific effect being measured. Some drugs may have a steep dose-response curve, meaning that small changes in the dose can result in large differences in the effect. Other drugs may have a more gradual dose-response curve, where larger changes in the dose are needed to produce significant effects.
In addition to helping establish safe and effective dosages, the dose-response relationship is also used to evaluate the potential therapeutic benefits and risks of new drugs during clinical trials. By systematically testing different doses of a drug in controlled studies, researchers can identify the optimal dosage range for the drug and assess its safety and efficacy.
"Physicochemical phenomena" is not a term that has a specific medical definition. However, in general terms, physicochemical phenomena refer to the physical and chemical interactions and processes that occur within living organisms or biological systems. These phenomena can include various properties and reactions such as pH levels, osmotic pressure, enzyme kinetics, and thermodynamics, among others.
In a broader context, physicochemical phenomena play an essential role in understanding the mechanisms of drug action, pharmacokinetics, and toxicity. For instance, the solubility, permeability, and stability of drugs are all physicochemical properties that can affect their absorption, distribution, metabolism, and excretion (ADME) within the body.
Therefore, while not a medical definition per se, an understanding of physicochemical phenomena is crucial to the study and practice of pharmacology, toxicology, and other related medical fields.
Enzyme inhibitors are substances that bind to an enzyme and decrease its activity, preventing it from catalyzing a chemical reaction in the body. They can work by several mechanisms, including blocking the active site where the substrate binds, or binding to another site on the enzyme to change its shape and prevent substrate binding. Enzyme inhibitors are often used as drugs to treat various medical conditions, such as high blood pressure, abnormal heart rhythms, and bacterial infections. They can also be found naturally in some foods and plants, and can be used in research to understand enzyme function and regulation.
Drug discovery is the process of identifying new chemical entities or biological agents that have the potential to be used as therapeutic or preventive treatments for diseases. This process involves several stages, including target identification, lead identification, hit-to-lead optimization, lead optimization, preclinical development, and clinical trials.
Target identification is the initial stage of drug discovery, where researchers identify a specific molecular target, such as a protein or gene, that plays a key role in the disease process. Lead identification involves screening large libraries of chemical compounds or natural products to find those that interact with the target molecule and have potential therapeutic activity.
Hit-to-lead optimization is the stage where researchers optimize the chemical structure of the lead compound to improve its potency, selectivity, and safety profile. Lead optimization involves further refinement of the compound's structure to create a preclinical development candidate. Preclinical development includes studies in vitro (in test tubes or petri dishes) and in vivo (in animals) to evaluate the safety, efficacy, and pharmacokinetics of the drug candidate.
Clinical trials are conducted in human volunteers to assess the safety, tolerability, and efficacy of the drug candidate in treating the disease. If the drug is found to be safe and effective in clinical trials, it may be approved by regulatory agencies such as the U.S. Food and Drug Administration (FDA) for use in patients.
Overall, drug discovery is a complex and time-consuming process that requires significant resources, expertise, and collaboration between researchers, clinicians, and industry partners.
Physical chemistry is a branch of chemistry that deals with the fundamental principles and laws governing the behavior of matter and energy at the molecular and atomic levels. It combines elements of physics, chemistry, mathematics, and engineering to study the properties, composition, structure, and transformation of matter. Key areas of focus in physical chemistry include thermodynamics, kinetics, quantum mechanics, statistical mechanics, electrochemistry, and spectroscopy.
In essence, physical chemists aim to understand how and why chemical reactions occur, what drives them, and how they can be controlled or predicted. This knowledge is crucial for developing new materials, medicines, energy technologies, and other applications that benefit society.
Preclinical drug evaluation refers to a series of laboratory tests and studies conducted to determine the safety and effectiveness of a new drug before it is tested in humans. These studies typically involve experiments on cells and animals to evaluate the pharmacological properties, toxicity, and potential interactions with other substances. The goal of preclinical evaluation is to establish a reasonable level of safety and understanding of how the drug works, which helps inform the design and conduct of subsequent clinical trials in humans. It's important to note that while preclinical studies provide valuable information, they may not always predict how a drug will behave in human subjects.
Inhibitory Concentration 50 (IC50) is a measure used in pharmacology, toxicology, and virology to describe the potency of a drug or chemical compound. It refers to the concentration needed to reduce the biological or biochemical activity of a given substance by half. Specifically, it is most commonly used in reference to the inhibition of an enzyme or receptor.
In the context of infectious diseases, IC50 values are often used to compare the effectiveness of antiviral drugs against a particular virus. A lower IC50 value indicates that less of the drug is needed to achieve the desired effect, suggesting greater potency and potentially fewer side effects. Conversely, a higher IC50 value suggests that more of the drug is required to achieve the same effect, indicating lower potency.
It's important to note that IC50 values can vary depending on the specific assay or experimental conditions used, so they should be interpreted with caution and in conjunction with other measures of drug efficacy.
Free radical scavengers, also known as antioxidants, are substances that neutralize or stabilize free radicals. Free radicals are highly reactive atoms or molecules with unpaired electrons, capable of causing damage to cells and tissues in the body through a process called oxidative stress. Antioxidants donate an electron to the free radical, thereby neutralizing it and preventing it from causing further damage. They can be found naturally in foods such as fruits, vegetables, and nuts, or they can be synthesized and used as dietary supplements. Examples of antioxidants include vitamins C and E, beta-carotene, and selenium.
"Competitive binding" is a term used in pharmacology and biochemistry to describe the behavior of two or more molecules (ligands) competing for the same binding site on a target protein or receptor. In this context, "binding" refers to the physical interaction between a ligand and its target.
When a ligand binds to a receptor, it can alter the receptor's function, either activating or inhibiting it. If multiple ligands compete for the same binding site, they will compete to bind to the receptor. The ability of each ligand to bind to the receptor is influenced by its affinity for the receptor, which is a measure of how strongly and specifically the ligand binds to the receptor.
In competitive binding, if one ligand is present in high concentrations, it can prevent other ligands with lower affinity from binding to the receptor. This is because the higher-affinity ligand will have a greater probability of occupying the binding site and blocking access to the other ligands. The competition between ligands can be described mathematically using equations such as the Langmuir isotherm, which describes the relationship between the concentration of ligand and the fraction of receptors that are occupied by the ligand.
Competitive binding is an important concept in drug development, as it can be used to predict how different drugs will interact with their targets and how they may affect each other's activity. By understanding the competitive binding properties of a drug, researchers can optimize its dosage and delivery to maximize its therapeutic effect while minimizing unwanted side effects.
Anti-bacterial agents, also known as antibiotics, are a type of medication used to treat infections caused by bacteria. These agents work by either killing the bacteria or inhibiting their growth and reproduction. There are several different classes of anti-bacterial agents, including penicillins, cephalosporins, fluoroquinolones, macrolides, and tetracyclines, among others. Each class of antibiotic has a specific mechanism of action and is used to treat certain types of bacterial infections. It's important to note that anti-bacterial agents are not effective against viral infections, such as the common cold or flu. Misuse and overuse of antibiotics can lead to antibiotic resistance, which is a significant global health concern.
Microbial sensitivity tests, also known as antibiotic susceptibility tests (ASTs) or bacterial susceptibility tests, are laboratory procedures used to determine the effectiveness of various antimicrobial agents against specific microorganisms isolated from a patient's infection. These tests help healthcare providers identify which antibiotics will be most effective in treating an infection and which ones should be avoided due to resistance. The results of these tests can guide appropriate antibiotic therapy, minimize the potential for antibiotic resistance, improve clinical outcomes, and reduce unnecessary side effects or toxicity from ineffective antimicrobials.
There are several methods for performing microbial sensitivity tests, including:
1. Disk diffusion method (Kirby-Bauer test): A standardized paper disk containing a predetermined amount of an antibiotic is placed on an agar plate that has been inoculated with the isolated microorganism. After incubation, the zone of inhibition around the disk is measured to determine the susceptibility or resistance of the organism to that particular antibiotic.
2. Broth dilution method: A series of tubes or wells containing decreasing concentrations of an antimicrobial agent are inoculated with a standardized microbial suspension. After incubation, the minimum inhibitory concentration (MIC) is determined by observing the lowest concentration of the antibiotic that prevents visible growth of the organism.
3. Automated systems: These use sophisticated technology to perform both disk diffusion and broth dilution methods automatically, providing rapid and accurate results for a wide range of microorganisms and antimicrobial agents.
The interpretation of microbial sensitivity test results should be done cautiously, considering factors such as the site of infection, pharmacokinetics and pharmacodynamics of the antibiotic, potential toxicity, and local resistance patterns. Regular monitoring of susceptibility patterns and ongoing antimicrobial stewardship programs are essential to ensure optimal use of these tests and to minimize the development of antibiotic resistance.
Peptides are short chains of amino acid residues linked by covalent bonds, known as peptide bonds. They are formed when two or more amino acids are joined together through a condensation reaction, which results in the elimination of a water molecule and the formation of an amide bond between the carboxyl group of one amino acid and the amino group of another.
Peptides can vary in length from two to about fifty amino acids, and they are often classified based on their size. For example, dipeptides contain two amino acids, tripeptides contain three, and so on. Oligopeptides typically contain up to ten amino acids, while polypeptides can contain dozens or even hundreds of amino acids.
Peptides play many important roles in the body, including serving as hormones, neurotransmitters, enzymes, and antibiotics. They are also used in medical research and therapeutic applications, such as drug delivery and tissue engineering.
Structure-activity relationship
Quantitative structure-activity relationship
Structure-activity relationships of anabolic steroids
Tropoflavin
Benjamin Weiss (scientist)
N,N-Dimethyldopamine
5-MeO-DET
Partition coefficient
Totarol
Difludiazepam
Macrolide
Tetracycline antibiotics
List of benzodiazepines
17α-Bromoprogesterone
Corwin Hansch
Α-Galactosylceramide
Discovery and development of dipeptidyl peptidase-4 inhibitors
Etoxadrol
Chlorotrianisene
Bromethenmadinone acetate
9-Nor-9β-hydroxyhexahydrocannabinol
Dinoseb
Defensin
2,5-Dimethoxy-4-isopropylamphetamine
Sufentanil
Dopamine agonist
Α-PCYP
A-40174
Nonsteroidal antiandrogen
Pharmacology of bicalutamide
Structure-activity relationship - Wikipedia
Structure-activity relationship analysis of curcumin analogues on
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EuroQSAR 2016 Verona Italy, 21st European Symposium on Quantitative Structure-Activity Relationship
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QSAR19
- This method was refined to build mathematical relationships between the chemical structure and the biological activity, known as quantitative structure-activity relationships (QSAR). (wikipedia.org)
- We studied the three-dimensional quantitative structure-activity relationships (3D QSAR) of 70 structurally and functionally diverse androgen receptor (AR) binding compounds using the comparative molecular similarity indices analysis (CoMSIA) method. (nih.gov)
- QSAR analysis confirmed that the numbers of hydroxyl groups on the benzene ring play an important role for activity of phenolic compounds and that substitution of hydroxyl groups by methoxy groups decreased activity. (ugent.be)
- The best multiparametric QSAR model obtained for CA-I inhibitory activity shows good statistical significance (r= 0.9714) and predictability (Q2=0.8921), involving the Electronic descriptors viz. (eurekaselect.com)
- Activities of drug molecules can be predicted by Quantitative Structure Activity Relationship (QSAR) models, which overcome the disadvantage of high cost and long cycle by employing traditional experimental methods. (1library.org)
- At the same time, features extracted from structures of drug molecules affected prediction accuracy of QSAR models. (1library.org)
- Support Vector Machines (SVMs), genetic algorithm, particle swarm optimization are a recent and powerful addition to the family of supervised machine learning techniques and their application to the drug discovery process may be of considerable benefit Modeling of Quantitative Structure Activity Relationship (QSAR) of drug molecules will help to predict the molecular activities, which reduce the cost of traditional experiments, simultaneously improve the efficiency of drug molecular design[1]. (1library.org)
- Molecular activity is determined by its structure, so structure parameters are extracted by different methods to build QSAR models. (1library.org)
- Furthermore, In QSAR problems, many parameters are extracted from the molecular structures as features, but some features are redundant and even irrelevant, these features will hurt the generalization performance of learning machines[20]. (1library.org)
- and R 2 pred= 0.7975, our QSAR model showed an excellent predictive activity with chemical property of the compounds, the results of the docking analysis revealed that most of the compounds show very good relation with the active receptor, with a better docking score of -9.1kcal/mol. (ufv.br)
- Predictive Quantitative Structure-Activity Relationship (QSAR) modeling has become an essential methodology for rapidly assessing various properties of chemicals. (ncsu.edu)
- The vast majority of these QSAR models utilize numerical descriptors derived from the two- and/or three-dimensional structures of molecules. (ncsu.edu)
- as Rho-associated protein kinase inhibitors were subjected to four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis. (ufla.br)
- Quantitative structure-activity relationship (QSAR) analysis is a practical approach by which chemical structure is quantitatively correlated with biological activity or chemical reactivity. (eurekaselect.com)
- To gain insight into the relationship between the molecular structures of compounds and the interaction with ABCG2, we have developed an algorithm that analyzes QSAR to evaluate ABCG2-drug interactions. (eurekaselect.com)
- Efforts to use computational methods for the prediction of hERG blocking effects have ranged from the use of simple rules based on structural and functional features, through to more complex quantitative structure-activity relationship (QSAR) models [ 12 - 16 ]. (springer.com)
- For this project, I am looking for an experienced individual with expertise in QSAR Quantitative Structural Activity Relationship in Bioinformatics subject of Molecular Modelling masters level, to help me search for an interesting paper in the field and prepare a 15 minute presentation utilizing a PowerPoint presentation with speech and explanation text. (freelancer.com)
- Applicant should come with a PubMed indexed suitable research paper to work on on the QSAR Quantitative Structural Activity Relationship. (freelancer.com)
- P. EPI (Estimation Program Interface) BIOWIN is a computer program for QSAR calculations (Quantitative Structure Activity Relationship: quantitative mathematical connection between the chemical structure/physicochemical properties of the various substances and their biological and chemical activities). (janusinfo.se)
Descriptors4
- The main objective of the present study was to characterize the toxicity caused by para-substituted phenols on Tetrahymena pyriformis by using the molecular descriptors family on the structure-activity relationships approach. (ejbiotechnology.info)
- Similarly, CA-II inhibitory activity also shows good statistical significance (r=0.9644) and predictability (Q2=0.8699) involving aforementioned descriptors. (eurekaselect.com)
- Four types of molecular descriptors were generated in other to know the relationship that exit between anti-ulcer activity and structural properties of these compounds. (ufv.br)
- In the structure-activity relationship , descriptors were identified associating the anti- HIV activity of five diterpenes with possible action on the reverse transcriptase allosteric site . (bvsalud.org)
Receptors2
- The receptor activity-modifying proteins (RAMPs) are a family of three single transmembrane proteins that have been identified as accessory proteins to some G-protein-coupled receptors (GPCRs). (nih.gov)
- 1999. Transactivation activity of human, zebrafish, and rainbow trout aryl hydrocarbon receptors expressed in COS-7 cells: Greater insight into species differences in toxic potency of polychlorinated dibenzo- p -dioxin, dibenzofuran, and biphenyl congeners. (cdc.gov)
Derivatives4
- Overview of analysis favours substituents with high electronegativity and less bulk at R and R positions of the parent nucleus, provides a basis to design new Sulfamide derivatives possessing potent and selective carbonic anhydrase-II inhibitory activity. (eurekaselect.com)
- Uba, S. Molecular docking and quantitative structure-activity relationship study of anticonvulsant activity of aminobenzothiazole derivatives. (ufv.br)
- Seven compounds inhibited the growth of some cancer cell lines, whereas one of the 2-quinoline derivatives displayed favorable activity against all tested cancer cells with GI 50 values of 0.92-13 μM. (springer.com)
- The esteemed biological activities of derivatives of 1,2,4-triazole triggered us to synthesize some novel scaffolds to establish their enzyme inhibitory potentials and computational docking imitations and find out their cytotoxic activities. (gov.pk)
Synthesis2
- Green, Lauren Cheyenne, "Synthesis And Structure-Activity-Relationships Of Differentially Substituted Diynes And Triynes" (2022). (wm.edu)
- We undertook the synthesis of structures that were condensates of heterocyclic methyl carbimidates with 2-chlorobenzenesulfonamide and 4-chloropyridine-3-sulfonamide. (springer.com)
QSARs1
- Part of my work is determining how well that process, called Quantitative Structure-Activity Relationships (QSARs), works and if it can be used to supply toxicity data when animal or human data is not available for a chemical," said Jona. (cdc.gov)
Inhibitory5
- Angiotensin-converting enzyme inhibitory effects by plant phenolic compounds: a study of structure activity relationships," JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY , vol. 61, no. 48, pp. 11832-11839, 2013. (ugent.be)
- In the analysis, stepwise multiple linear regression was performed using physiochemical parameters as independent variable and CA-I and CA-II inhibitory activity as dependent variable, respectively. (eurekaselect.com)
- The predictive power of the model was successfully tested externally using a set of six compounds as test set for CA-I inhibitory activity and a set of seven compounds in case of CA-II inhibitory activity with good predictive squared correlation coefficient, r2 pred=0.6016 and 0.7662, respectively. (eurekaselect.com)
- The physicochemical parameters are to be considered when improving the inhibitory activities of benzo[d]thiazole against the enzyme that cause ulcer (H + /K + -ATPase). (ufv.br)
- Inhibitory potential of some Romanian medicinal plants against enzymes linked to neurodegenerative diseases and their antioxidant activity. (medlineplus.gov)
Inhibitors3
- These structure function relationships are useful for designing new ACE inhibitors and potential blood-pressure-lowering compounds based on phenolic compounds. (ugent.be)
- In this paper we have represented "Three Dimensional Quantitative Structure Activity Relationship" study to characterize structural features of Sulfamide derivative [RRNSO2NH2] as inhibitors, that are required for selective binding of carbonic anhydrase isozymes (CAI and CAII). (eurekaselect.com)
- A quantitative structure-activity relationship and molecular docking studies have been made on 30 benzo[d]thiazole series as H + /K + -ATPase inhibitors. (ufv.br)
Molecule4
- The structure-activity relationship (SAR) is the relationship between the chemical structure of a molecule and its biological activity. (wikipedia.org)
- Using this known molecule as a scaffold and varying chain length, and placement of the conjugation in the chain, we found that diynes around 10-12 carbons showed cytotoxic activity with E. coli while P. fluorescens was only affected by specific molecules that showed no noticeable trend. (wm.edu)
- Conlon, JM 2001, ' Evolution of the insulin molecule: Insights into structure-activity and phylogenetic relationships ', Peptides , vol. 22, no. 7, pp. 1183-1193. (uaeu.ac.ae)
- The generated series and parental molecule were tested in vitro for antiparasitic activity against Trypanosoma cruzi, Leishmania braziliensis, and L. amazonensis, and cytotoxicity using RAW cells. (lu.se)
Quantitative structure3
- Shallangwa, G. Insilico Modelling of Quantitative Structure-Activity Relationship of Pgi50 Anticancer Compounds on k-562 Cell Line. (ufv.br)
- The electronic structure of the complexes, and in particular the energy and composition of the Kohn−Sham LUMOs, can be related to the antiproliferative properties against the A2780 ovarian carcinoma cell line, providing sound quantitative structure−activity relationships and shedding a light on the role played by the global charge and nature of ancillary ligands in the effectiveness of Au-based antitumor drugs. (unica.it)
- 3D quantitative structure activity relationships with CoRSA. (edpsciences.org)
Analogues4
- Structure-activity relationship analysis of curcumin analogues on anti-influenza virus activity. (greenmedinfo.com)
- To search for a stable Cur analogue with potent anti-IAV activity and to investigate the structure contributing to its anti-IAV activity, a comparative analysis of structural and functional analogues of Cur, such as tetrahydrocurcumin (THC) and petasiphenol (Pet), was performed. (greenmedinfo.com)
- It should be noted that the structure of Pet and THC differs from Cur with respect to the number of double bonds present in the central seven-carbon chain, and structure modelling of Cur analogues indicates that the conformations of THC and Pet are distinct from that of Cur. (greenmedinfo.com)
- Further investigations by X-ray crystallography, NMR spectroscopy, and molecular modeling provided a rationale for the pronounced activity of the sulfur analogues. (lu.se)
Cytotoxic activity1
- Then, global structure-activity relationships are discussed for ruthenium and osmium metallodrugs with respect to in vitro antiproliferative/cytotoxic activity and in vivo tumor-inhibiting properties, as well as pharmacokinetics. (rsc.org)
Antimicrobial2
- There are also a significant number of venom-derived peptides that exhibit antimicrobial activity in addition to activity against mammals or other organisms. (researchwithrowan.com)
- Recio M, Rios J, and Villar A. Antimicrobial activity of selected plants employed in the Spanish Mediterranean area. (medlineplus.gov)
Fingerprint1
- A consensus model constructed using Extended-CDK, PubChem and Substructure count fingerprint-based models was found to be a robust predictor of hERG activity. (springer.com)
Antibacterial6
- Polyynes represent a class of naturally occurring products that have been linked to a variety of forms of cytotoxicity, including antibacterial and anti-cancer activity. (wm.edu)
- While acylation (for example, amikacin) and ethylation (for example, 1-N-ethylsisomycin) do not increase activity, they do help to maintain antibacterial potency. (pharmacygyan.com)
- Using a combination of spectroscopic and microbiological approaches, the role of cationic residues and net charge on antibacterial activity, lipid bilayer interactions, and bilayer and membrane permeabilization were investigated. (researchwithrowan.com)
- All the compounds were screened for their tuberculostatic, antibacterial, and anticancer activities. (springer.com)
- Preliminary results indicated that target compounds exhibited weak tuberculostatic and antibacterial activities. (springer.com)
- The synthesized compounds were evaluated for their biological activity in vitro: tuberculostatic, antibacterial, cytotoxic, and anticancer. (springer.com)
Anticancer1
- Recent pharmacological studies have confirmed the known traditional uses of these species, elucidated previously unknown mechanisms of biological action, and found evidence of new biological activities, such as anticancer, cytotoxic, antiallergic, and neuroprotective activities. (researchgate.net)
Molecules2
- With the fact that number of drug molecules with positive activity is rather fewer than that with negatives, it is important to predict molecular activities considering such an unbalanced situation. (1library.org)
- Asymmetric bagging can help to improve prediction accuracy of activities of drug molecules, which could be furthermore improved by performing feature selection to select relevant features from the drug. (1library.org)
Vitro1
- Epidemiological and in vitro studies on medicinal plants and vegetables strongly support the idea that plant constituents with antioxidant activity are capable of exerting protective effects against oxidative stress in biological systems [15-17]. (scirp.org)
Phenolic compounds2
- Plants are rich in phenolic compounds and flavonoids which have been reported to exert multiple biological effects, such as antioxidant activities, free radical scavenging abilities, anti-inflammatory and anti-carcinogenic [14]. (scirp.org)
- Crude extracts of herbs and other plant materials are rich in phenols and flavonoids and several studies reported a positive linear correlation between the total phenolic compounds and the antioxidant activities of aqueous and methanolic extracts of different plant species [18,19]. (scirp.org)
Predictive1
- This approach proved its estimated and predictive abilities on different classes of chemical compounds, both on properties and activities ( Jäntschi and Bolboacă, 2007 ). (ejbiotechnology.info)
Biological activities1
- Besides it provides a valuable snapshot of the chemical structure-activity relationship of compounds, highlighting the presence or absence of some specific atoms and chemical units in the structure of compounds can greatly influence their biological activities. (frontiersin.org)
Assay1
- Moreover, simulation docking of Cur with the HA structure revealed that Cur binds to the region constituting sialic acid anchoring residues, supporting the results obtained by the inhibition of HA activity assay. (greenmedinfo.com)
Correlation1
- Oxygen evolution in the presence of each phenol derivative was also measured, and good correlation between peroxidase-like and catalase-like activities of the protein was observed. (uc3m.es)
Antioxidant activity2
- The results demonstrate the importance of the chemical groups substituted on the basic skeleton of the flavonoids in dictating the type of antioxidant activity, and also demonstrate the hemorheological potentials of flavonoids that have particular protein-antioxidant activities. (scirp.org)
- The antioxidant activity of phenols and flavonoids is mainly due to their redox properties, which allow them to act as reducing agents, electron/hydrogen donators, and singlet oxygen quenchers. (scirp.org)
Receptor2
- Collectively, structure-activity relationship analyses indicate that the presence of the double bonds in the central seven-carbon chain enhanced the Cur -dependent anti-IAV activity and also that Cur might interfere with IAV entry by its interaction with the receptor binding region of viral HA protein. (greenmedinfo.com)
- In contrast, amino acid residues that were also considered to be important in receptor binding based upon the crystal structure of insulin (GluA4, GlnA5, AsnA21, TyrB16, TyrB26) have been much less well conserved and are probably not components of the receptor-binding domain. (uaeu.ac.ae)
Combinatorial1
- Dr Blaney has many years of experience in industrial drug discovery research, focusing on structure-based design, high-throughput docking, combinatorial library design, and chemical informatics. (ldorganisation.com)
Hydroxyl groups1
- This inhibition of lipid peroxidation could be explained by the presence of at least two hydroxyl groups in ring B of the flavonoid structure, regardless of their positions. (scirp.org)
Studies6
- This review will focus on RAMP mutagenesis studies with CL, summarizing and discussing the available data in association with current RAMP models and structures. (nih.gov)
- Intensive studies on the antitumor activity of sulfonamides were also carried out [ 5 ]. (springer.com)
- Structure-activity relationship, molecular docking, and molecular dynamic studies of diterpenes from marine natural products with anti-HIV activity. (bvsalud.org)
- Herein, structure-activity relationship , molecular docking , and molecular dynamic studies were performed to direct the studies of ten marine natural products with anti- HIV activity. (bvsalud.org)
- The LLNA has also been used in research studies to evaluate contact allergen potency, as well as chemical structural-allergenic activity relationships. (cdc.gov)
- Structure-activity relationship studies confirmed N-(2-butoxyphenyl)-3-(phenyl)acrylamides (N23Ps) as a novel and highly potent compound class. (lu.se)
Prediction1
- Numerical experimental results on a data set of molecular activities showed that AB-SVM improved AUC and sensitivity values of molecular activities and SPRAG with feature selection further helps to improve prediction ability. (1library.org)
Compounds exhibited1
- These compounds exhibited novel structureactivity relationships of taxane compounds. (elsevierpure.com)
Medicinal1
- This paper presents the current state of knowledge on the biological activity and possible medicinal applications of selected species of the genus Ganoderma: Ganoderma adspersum (Schulzer) Donk, Ganoderma applanatum (Pers. (researchgate.net)
Peptides1
- This review also describes the chemical structure of 232 NPs presenting anti-CRC activity with the being majority of quinones, lactones, alkaloids, peptides, and glycosides. (frontiersin.org)
Inhibition2
- This inhibition could also be explained by the presence of a hydroxyl group at C-3 in ring C of the flavonoid structure. (scirp.org)
- Marked varialions of respiration rates, and inhibition by potassium cyanide and salycilhydroxamic acid were found among the four populations tested due to their different population structures. (flvc.org)
Strains2
- Additionally, increasing the net charge of the peptide by replacing the lone anionic residue with either Gln or Lys dramatically improved efficacy against several bacterial strains without increasing hemolytic activity. (researchwithrowan.com)
- The Global Polio Eradication Initiative (GPEI) was would be safe, inexpensive, easy to use, stable, and mani- launched by the World Health Assembly more than fest broad activity toward PV strains. (cdc.gov)
Acids3
- Tannic acid showed the highest activity (IC50 = 230 mu M). The IC50 values obtained for phenolic acids and flavonoids ranged between 0.41 and 9.3 mM. (ugent.be)
- Other compounds, such as resveratrol and pyrogallol, may inhibit ACE via interactions with amino acids at the active site, thereby blocking the catalytic activity of ACE. (ugent.be)
- Antiallergic activity has been demonstrated by G. lucidum extracts, as well as some compounds isolated from this species, such as ganoderic acids, oleic acid, and cyclooctasulfur acid belonging to triterpenes [80]. (researchgate.net)
Bioactive1
- This allows modification of the effect or the potency of a bioactive compound (typically a drug) by changing its chemical structure. (wikipedia.org)
Methodology1
- The embedding of the complex information from the structure using MDF methodology can lead to further investigations of the mechanism of chemicals toxicity on Tetrahymena pyriformis . (ejbiotechnology.info)
Experimental1
- The model takes into account and links the AR LBP structure, docked ligand structures, and the experimental binding activities. (nih.gov)
Potent1
- Substantial differences in the activity of the compounds synthesized were observed, of which some were more potent towards Trypanosoma cruzi than the positive control benznidazole. (lu.se)
Species2
- The primary structure of insulin has been determined for at least 100 vertebrate species. (uaeu.ac.ae)
- In this study, we base our research on the plant metabolite pulchrol, a natural benzochromene which has been shown to possess antiparasitic activity against Trypanosoma and Leishmania species. (lu.se)
Atoms1
- Blue circles surround atoms which were studied for activity. (biomedcentral.com)
Lipid1
- Poor relationship between Caco-2 permeability and log Ko/w r2 = 0.097 THESE THEORIES OF DRUG UPTAKE WERE BIOPHYSICAL, 'LIPID-ONLY' THEORIES Corti et al. (slideshare.net)
Evaluation1
- Ahmadimoghaddam D, Sadeghian R, Ranjbar A, Izadidastenaei Z, Mohammadi S. Antinociceptive activity of Cnicus benedictus L. leaf extract: a mechanistic evaluation. (medlineplus.gov)
Benzyl1
- In a recent study, we investigated how changes in the benzyl alcohol functionality affected the antiparasitic activity, but the importance of B- and C-ring substituents is not understood. (lu.se)
Study2
- In this study, we focused on compounds having a taxane skeleton structure and examined their effects on tubulin dynamics. (elsevierpure.com)
- We here report on a compara- an additional tool to address the problems that might arise tive study of the antipoliovirus activity of a selection of mol- in the "postpolio" era ( 6 ). (cdc.gov)