• 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • These compounds exhibited novel structureactivity relationships of taxane compounds. (elsevierpure.com)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • This allows modification of the effect or the potency of a bioactive compound (typically a drug) by changing its chemical structure. (wikipedia.org)
  • 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)
  • The model takes into account and links the AR LBP structure, docked ligand structures, and the experimental binding activities. (nih.gov)
  • 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)
  • 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)
  • 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)
  • Ahmadimoghaddam D, Sadeghian R, Ranjbar A, Izadidastenaei Z, Mohammadi S. Antinociceptive activity of Cnicus benedictus L. leaf extract: a mechanistic evaluation. (medlineplus.gov)
  • 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)
  • 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)