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TY - JOUR. T1 - Effects of alkyl side chain modification of coenzyme Q10 on mitochondrial respiratory chain function and cytoprotection. AU - Fash, David M.. AU - Khdour, Omar M.. AU - Sahdeo, Sunil J.. AU - Goldschmidt, Ruth. AU - Jaruvangsanti, Jennifer. AU - Dey, Sriloy. AU - Arce, Pablo M.. AU - Collin, Valérie C.. AU - Cortopassi, Gino A. AU - Hecht, Sidney M.. PY - 2013/4/15. Y1 - 2013/4/15. N2 - The effect of the alkyl side chain length of coenzyme Q10 on mitochondrial respiratory chain function has been investigated by the use of synthetic ubiquinone derivatives. Three analogues (3, 4 and 6) were identified that exhibited significantly improved effects on mitochondrial oxygen consumption and mitochondrial membrane potential, and also conferred significant cytoprotection on cultured mammalian cells in which glutathione had been depleted by treatment with diethyl maleate. The analogues also exhibited lesser inhibition of the electron transport chain than idebenone. The results obtained ...
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The most active analogues were identified at the greatest concentration of even with having an additional benzyl ring to its parent compound T837
TY - JOUR. T1 - Structure-activity profiles of eleutherobin analogs and their cross- resistance in Taxol-resistant cell lines. AU - McDaid, Hayley M.. AU - Bhattacharya, Samit K.. AU - Chen, Xiao Tao. AU - He, Lifeng. AU - Shen, Heng Jia. AU - Gutteridge, Clare E.. AU - Horwitz, Susan Band. AU - Danishefsky, Samuel J.. PY - 1999/7/8. Y1 - 1999/7/8. N2 - Purpose: Eleutherobin, a natural product, is an antimitotic agent that promotes the polymerization of stable microtubules. Although its mechanism of action is similar to that of Taxol, its structure is distinct. A structure- activity profile of synthetic eleutherobin derivatives that have modifications at C3, C8 and C15 was undertaken to define the structural requirements for microtubule stabilization and cross-resistance in Taxol- resistant cell lines. Methods: The biological activity of five eleutherobin analogs was assessed using three techniques; (1) cytotoxicity and drug- resistance in three paired Taxol-sensitive and -resistant cell lines; ...
Trebert-Haeberlin, S., Lux, F., Karl, J., Spruss, Thilo und Schönenberger, Helmut (1987) Determination of platinum and biologically important trace elements in structure-activity relationship studies on platinum-containing anti-cancer drugs. Special procedures for removing phosphorus-32 as well as for the estimation of molybdenum-99 and gold-199. Journal of radioanalytical and nuclear chemistry 113 (2), S. 461-467 ...
TY - JOUR. T1 - Highly stable, anion conductive, comb-shaped copolymers for alkaline fuel cells. AU - Li, Nanwen. AU - Leng, Yongjun. AU - Hickner, Michael A.. AU - Wang, Chao Yang. PY - 2013/7/10. Y1 - 2013/7/10. N2 - To produce an anion-conductive and durable polymer electrolyte for alkaline fuel cell applications, a series of quaternized poly(2,6-dimethyl phenylene oxide)s containing long alkyl side chains pendant to the nitrogen-centered cation were synthesized using a Menshutkin reaction to form comb-shaped structures. The pendant alkyl chains were responsible for the development of highly conductive ionic domains, as confirmed by small-angle X-ray scattering (SAXS). The comb-shaped polymers having one alkyl side chain showed higher hydroxide conductivities than those with benzyltrimethyl ammonium moieties or structures with more than one alkyl side chain per cationic site. The highest conductivity was observed for comb-shaped polymers with benzyldimethylhexadecyl ammonium cations. The ...
Positions A and B. Exocyclic substituents on AcF-[OPdChaWR]. Three analogs (16-18) simultaneously varied substituents at positions A and B on the cyclic scaffold (Table 1). Complete removal of the acetylated Phe (16), leaving only the cyclic component, diminished receptor affinity to undetectable levels. Attaching a cinnamoyl substitutent (17) to the macrocycle reduced (26-fold) receptor affinity, but hydrocinnamyl (18) did not alter C5aR affinity or antagonist potency. The negligible affinity of the cyclic scaffold [OPdChaWR] reveals how important the exocyclic component is for high affinity with C5aR. Because the substituent at position A is not crucial for binding, the Phe side chain contributes substantially to receptor affinity. Flexibility in the exocyclic appendage is important, the trans double bond of the cinnamoyl group has low affinity for the receptor, whereas the more flexible saturated hydrocinnamoyl appendage has affinity and potency comparable with 1.. Position C. Substitution of ...
In addition to inversion of the stereochemistry of the 15S-hydroxyl group of PGD2, various other modifications of the substituents at C15 of PGD2 have little effect on DP2-mediated responses. For example, oxidation of the hydroxyl group to a keto group, as in 13,14-dihydro-15-keto-PGD2, only slightly reduces DP2 agonist activity but completely abolishes DP1 agonist activity (Gervais et al., 2001; Hirai et al., 2001; Monneret et al., 2001). Likewise, removal of the 15-hydroxyl group coupled with the addition of a double bond to the alkyl side chain of PGD2 (15-deoxy-Δ12,14-PGD2) does not affect DP2 activity (Monneret et al., 2002) but dramatically reduces DP1-mediated responses (Bundy et al., 1983). As noted above, inversion of the stereochemistry at C15 coupled with addition of a methyl group increases potency at the DP2 receptor and nearly completely eliminates it at the DP1 receptor (Monneret et al., 2003). These findings might be interpreted to suggest that the alkyl side chain of PGD2 does ...
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Hereunder, we highlight bacterial membrane anionic lipids as attractive targets in the design of antibacterial drugs which can be effective against both Gram-positive and Gram-negative resistant bacteria. In this approach, first, molecular foundations and structure-activity relationships are laid out for membrane-targeting drugs and drug candidates from the structure and physicochemical properties of the main membrane targets, describing, as well, the corresponding identified resistances. Second, this approach is illustrated by the history of the emergence of antibacterial and antifungal amphiphilic aminoglycosides (AAGs) which are active against Gram-positive and Gram-negative resistant bacteria. AAGs have resulted from intensive medicinal chemistry development of a group of old antibiotic drugs known as aminoglycosides (AGs), which target ribosomal RNA. The aforementioned AAGs are being used towards discovering new antibiotics which are less toxic and less susceptible to resistance. The ...
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The protein kinases are a large family of enzymes that play a fundamental role in propagating signals within the cell. Because of the high degree of binding site similarity shared among protein kinases, designing drug compounds with high specificity among the kinases has proven difficult. However, computational approaches to comparing the 3-dimensional geometry and physicochemical properties of key binding site residues, referred to here as substructures, have been shown to be informative of inhibitor selectivity. This thesis introduces two fundamental approaches for the comparative analysis of substructure similarity and demonstrates the importance of each method on a variety of large protein structure datasets for multiple biological applications. The Family-wise Alignment of SubStructural Templates Framework (The FASST Framework) provides an unsupervised learning approach for identifying substructure clusterings. The substructure clusterings identified by FASST allow for the automatic ...
0041] In reference to chemicals, such as organic chemicals, "analog" or "derivative" relates to a chemical molecule that is similar to another chemical substance in structure and function, often differing structurally by a single element or group, but may differ by differ by modification of more than one group (e.g., 2, 3, or 4 groups) if it retains the same function as the parental chemical. Such modifications are routine to persons skilled in the art, and include, for example, additional or substituted chemical moieties, such as esters or amides of an acid, protecting groups such as a benzyl group for an alcohol or thiol, and tert-butoxylcarbonyl groups for an amine. Also included are modifications to alkyl side chains, such as alkyl substitutions (e.g., methyl, dimethyl, ethyl, etc.), modifications to the level of saturation or unsaturation of side chains, and the addition of modified groups such as substituted phenyl and phenoxy. Derivatives may also include conjugates, such as biotin or ...
1AAQ: Hydroxyethylene isostere inhibitors of human immunodeficiency virus-1 protease: structure-activity analysis using enzyme kinetics, X-ray crystallography, and infected T-cell assays.
Mokrosz, M. J.; Mokrosz, J. L.; Duszyńska, B.; Dereń-Wesołek, A.; Kłodzińska, A.; Kowalski, P.; Charakchieva-Minol, S.; Tatarczyńska, E.; Kowalska, T.; Majka, Z.; Chojnacka-Wójcik, E.; Misztal, S. 5-HT1A and 5-HT2A receptor affinity and functional profile of some N-[3-(4-aryl-1-piperazinyl)propyl] derivatives of indolin-2(1H)-one, quinolin-2(1H)-one and isoquinolin-1(2H)-one. Part 30: Structure-activity relationship studies of CNS agents. Pharmazie 1997, 52, 423-428 (http://www.ncbi.nlm.nih.gov/pubmed/9260266 ...
A novel series of imidazol-5-yl carbinols and their 4-chlorobenzoyl esters has been synthesized by the Grignard reaction and subsequent esterification. These compounds were screened for their antimicrobial activities in an agar diffusion assay. The compounds with C10 to C12-alkyl side chains displayed significant antimycotic activity.
The present invention provides novel pharmaceutical compositions comprising aminoalkyl phosphorothioate compounds in combination with surfactants, hydrotropes and chelating agents. The compositions are well-suited for subcutaneous administration.
1EET: Urea-PETT compounds as a new class of HIV-1 reverse transcriptase inhibitors. 3. Synthesis and further structure-activity relationship studies of PETT analogues.
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The synthesis and thermotropic properties of four homologous series of salicylaldimine-based dimer liquid crystals are reported. Two 4-(4-alkoxy-2-hydroxybenzylideneamino) benzoyloxy groups are connected to a central part consisting of a 1,3-phenylene, 1,5-pentylene, 2,2-dimethyl- 1,5-pentylene or 3,3-dimethyl-1,5-pentylene unit. The terminal alkoxy chains have been varied from 4 to 16 carbon atoms in length. All the compounds exhibit liquid crystalline phases whose behaviour depends on the nature of the central part and the length of the alkoxy terminal chains. All compounds of the series with the central phenyl part exhibit enantiotropic B-phases, and the sequence B-6 - B-1 - B-2 on increasing terminal chain length was observed. Replacement of the phenyl group with a pentyl central group partly suppresses the formation of B-phases. The longer homologues of this series show the B1 phase, while the shorter exhibit an intercalated SmCc mesophase. The introduction of methyl substituents to the ...
The Medicinal chemistry course deals with the drug discovery, design and development. Attention is paid to the description of the mechanism of action of drugs, to interactions of drugs with their molecular targets (e.g. enzymes and receptors), and to the study of physico-chemical properties of compounds. The relationship between biological properties (activity) of the compounds and their chemical structure (structure-activity relationship (SAR) study) is discussed as well. During the course, common classes of drugs (e.g. antibiotics, antivirals, anticancer agents) and the basics of pharmacodynamics (what the drug does to the body) and pharmacokinetics (what the body does to the drug), including ADMET (absorption, distribution, metabolism, excretion, toxicity) are also discussed. An excursion to IOCB (medicinal chemistry, virology, biochemical pharmacology) will also be part of the course ...
Structure-activity studies of a series of dipyrazolo[3,4-b:3,4-d]pyridin-3-ones binding to the immune regulatory protein B7.1 ...
Ceccarelli, SM; Jaeschke, G; Buettelmann, B; Huwyler, J; Kolczewski, S; Peters, JU; Prinssen, E; Porter, R; et al. (2007). „Rational design, synthesis, and structure-activity relationship of benzoxazolones: New potent mglu5 receptor antagonists based on the fenobam structure". Bioorganic & medicinal chemistry letters. 17 (5): 1302-6. PMID 17189691. doi:10.1016/j.bmcl.2006.12.006 ...
Mologni, L. and Rostagno, R. and Brussolo, S. and Knowles, P.P. and Kjaer, S. and Murray-Rust, J. and Rosso, E. and Zambon, A. and Scapozza, L. and McDonald, Neil Q. and Lucchini, V. and Gambacorti-Passerini, C. (2010) Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors. Bioorganic & Medicinal Chemistry 18 (4), pp. 1482-1496. ISSN 1464-3391. ...
The synthesis and structure-activity relationship of a novel series of compounds with combined effects on 5-HT3A and 5-HT1A receptors and on the serotonin ...
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Drugs that block pro-inflammatory cytokines or their receptors such as Enbrel (a soluble TNF1 receptor) or Anakinra (a soluble IL-1 receptor antagonist) have be...
It will help you to easily restore your male power and sexual abilities and regain your self-confidence. It is a generic of the world-famous brand, so that it costs much less than the original drug.. Now there are many medications with a similar effect on the mans body. Lets look at the main characteristics of Sildalis and its differences from the other analogs ...
Understanding the structure-function relationships at cellular, circuit, and organ-wide scale requires 3D anatomical and phenotypical maps, currently unavailable for many organs across species. At the root of this knowledge gap is the absence of a method that enables whole-organ imaging. Herein, we …
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Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design
Method for developing a quantitative structure activity relationship that includes obtaining a training set of chemical compounds with molecular descriptors consisting of a number of multidimensional vectors with an activity class for each of the vectors; partitioning the multidimensional vectors into groups having interdependence; transforming the descriptors such that the interdependence of the groups is lessened; estimating a probability distribution of the descriptors by assuming that a probability distribution of a product of each of the groups is approximately equal to the probability distribution of the molecular descriptors; performing the partitioning, transforming and estimating steps for each of the activity classes; and, developing a probability distribution for the activity classes.
Diarylquinolines, synthesis pathways and quantitative structure-activity relationship studies leading to the discovery of TMC207 ...
The natural product aigialomycin D (1) is a member of the resorcylic acid lactone (RAL) family possessing protein kinase inhibitory activities. This paper describes the synthesis of aigialomycin D and a series of its analogues and their activity for the inhibition of protein kinases related to cancer pathways. A preliminary study of these compounds in the inhibition of CDK2/cyclin A kinase has found that aigialomycin D and analogues 11 and 23 are moderate CDK2/cyclin A inhibitors with IC 50 values of ca. 20 μM. Kinase profiling of aigialomycin D against a panel of kinases has led to the identification of MNK2 as a promising target (IC 50 = 0.45 μM), and preliminary structure-activity relationship studies have been carried out to identify the essential functional groups for activity. © 2011 American Chemical Society ...
TY - JOUR. T1 - A conformational and structure-activity relationship study of cytotoxic 3,5-bis(arylidene)-4-piperidones and related N-acryloyl analogues. AU - Dimmock, J. R.. AU - Padmanilayam, M. P.. AU - Puthucode, R. N.. AU - Nazarali, A. J.. AU - Motaganahalli, N. L.. AU - Zello, G. A.. AU - Quail, J. W.. AU - Oloo, E. O.. AU - Kraatz, H. B.. AU - Prisciak, J. S.. AU - Allen, T. M.. AU - Santos, C. L.. AU - Balzarini, J.. AU - De Clercq, E.. AU - Manavathu, E. K.. PY - 2001/2/15. Y1 - 2001/2/15. N2 - A series of 3,5-bis(arylidene)-4-piperidones 1 and related N-acryloyl analogues 2 were prepared as candidate cytotoxic agents with a view to discerning those structural features which contributed to bioactivity. A number of the compounds were markedly cytotoxic toward murine P388 and L1210 leukemic cells and also to human Molt 4/C8 and CEM neoplasms. Approximately 40% of the IC50 values generated were lower than the figures obtained for melphalan. In virtually all cases, the N-acyl compounds ...
A quantitative structure-activity relationship study on 6-aryl-pyrazolo (3,4-b) pyridines was performed to gain structural insight into the binding mode of the molecules to the glycogen synthase kinase -3α, an enzyme phosphorylate and inhibit Glycogen Synthase (GS) which is the rate limiting enzyme in the glycogen biosynthesis. The molecular modeling studies were performed using CS Chem. Office 2001 molecular modeling software version 6.0. Allinger`s MM2 force field by fixing Root Mean Square Gradient (RMS) to 0.1 Kcal mol-1 and semiemperical AM1 Hamiltonian method (MOPAC module) were used to minimize the energy and calculate descriptors. The thermodynamic and steric features of 6-aryl-pyrazolo (3,4-b) pyridines are highly correlated with GSK-3α inhibitory activity. The results of the study suggests that introduction of bulky groups at C-5 position of the pyrazolopyridine ring will increase the GSK-3α inhibitory potency as it may involve in hydrophobic interaction with the ATP binding site of ...
Looking for online definition of methoxyl in the Medical Dictionary? methoxyl explanation free. What is methoxyl? Meaning of methoxyl medical term. What does methoxyl mean?
TY - JOUR. T1 - Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors. AU - Sharma, Sahil. AU - Singh, Jagjeet. AU - Ojha, Ritu. AU - Singh, Harbinder. AU - Kaur, Manpreet. AU - Bedi, P. M.S.. AU - Nepali, Kunal. PY - 2016/4/13. Y1 - 2016/4/13. N2 - Kinases control a diverse set of cellular processes comprising of reversible phosphorylation of proteins. Protein kinases play a pivotal role in human tumor cell proliferation, migration and survival of neoplasia. In the recent past, purine based molecules have emerged as significantly potent kinase inhibitors. In view of their promising potential for the inhibition of kinases, this review article focuses on purines which have progressed as kinase inhibitors during the last five years. A detailed account of the design strategies employed for the synthesis of purine analogs exerting inhibitory effects on diverse kinases has been presented. Apart from presenting the design strategies, the article ...
Bioisosteric replacement and scaffold hopping are twin methods used in drug design to improve the synthetic accessibility, potency and drug like properties of a compound and to move into novel chemical space. Bioisosteric replacement involves swapping functional groups of a molecule with other functional groups that have similar biological properties. Scaffold hopping is the replacement of the core framework of a molecule with another scaffold that will improve the properties of the molecule or to find similar potent compounds that exist in novel chemical space. This review outlines the key concepts, importance and challenges of both methods using examples and comparisons of techniques available for finding bioisosteric replacements and scaffold hops. There are many methods available for bioisosteric replacement and scaffold hopping, all with their own advantages and disadvantages. Drug design projects would benefit from a combination of these methods to retrieve diverse and complimentary ...
The structure-activity relationship studies that have been reported for cannabinoids suggest that 1) the conformation of the C-ring at the C9 position, 2) the A-ring phenolic hydroxyl, and 3) the hydrophobic side chain are important determinants for the production of analgesia, as well as other cannabinoid effects. However, either these previous structure-activity studies described for cannabinoid compounds have not been quantitative in nature or the prediction of the activity of known and unknown compounds based on molecular structure has not been tested in a comprehensive manner. In this study we describe a three-dimensional molecular modeling program using comparative molecular field analysis to derive quantitative structure-activity relationships fitting pharmacological potencies and binding affinities of cannabinoids. The analysis has proven to accurately fit the pharmacological activity of cannabinoid analogs, with cross-validated r2 values of greater than 0.3 and final analysis r2 values ...
To develop a predictive instrument for the assessment of environmental risks of chemical substances based on their structure-activity relationships
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Principal Component Analysis (PCA) and Artificial Neural Network (ANN) were used to analyze the relationship between the structure and the activities of a series of nine biphenylphenyl methanone derivatives against Mycobacterium tuberculosis in vitro. Both PCA and ANN were able to classify these derivatives in two categories: low active and highly active compounds. Empirical and theoretical descriptors were used in the classification process. The descriptors selected by PCA indicated that the reactivity plays an important role in the determination of antimycobacterial activity of biphenylphenyl methanone derivatives (BPM). The BPM showed a moderate activity against the M. tuberculosis strain tested with the exception of chloride-, bromide- and nitroderivatives (when X = Cl, Br, NO2) which were the most actives against M. tuberculosis in vitro among all the methanones studied ...
Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens von Romualdo Benigni und Buchbewertungen gibt es auf ReadRate.com. Bücher können hier direkt online erworben werden.
TY - JOUR. T1 - Inhibitors of type I MetAPs containing pyridine-2-carboxylic acid thiazol-2-ylamide. Part 2. T2 - SAR studies on the pyridine ring 3-substituent. AU - Luo, Qun Li. AU - Li, Jing Ya. AU - Chen, Ling Ling. AU - Li, Jia. AU - Ye, Qizhuang. AU - Nan, Fa Jun. PY - 2005/2/1. Y1 - 2005/2/1. N2 - Systematic SAR studies on the pyridine ring 3-substituent of PCAT, an inhibitor of EcMetAP1 and ScMetAP1, revealed that 3-substituents have different selectivity for EcMetAP1 and ScMetAP1. The selective inhibitors of type I MetAP are useful tools for investigating the detailed interactions between the enzymes and their inhibitors. In addition, these findings provide useful information for the design and discovery of more potent inhibitors of type I MetAPs.. AB - Systematic SAR studies on the pyridine ring 3-substituent of PCAT, an inhibitor of EcMetAP1 and ScMetAP1, revealed that 3-substituents have different selectivity for EcMetAP1 and ScMetAP1. The selective inhibitors of type I MetAP are ...
Diacylglycerol lipase α (DAGLα) is responsible for the formation of the endocannabinoid 2-arachidonoylglycerol (2-AG) in the central nervous system. DAGLα inhibitors are required to study the physiological role of 2-AG. Previously, we identified the α-ketoheterocycles as potent and highly selective DAGLα inhibitors. Here, we present the first comprehensive structure-activity relationship study of α-ketoheterocycles as DAGLα inhibitors. Our findings indicate that the active site of DAGLα is remarkably sensitive to the type of heterocyclic scaffold with oxazolo-4N-pyridines as the most active framework. We uncovered a fundamental substituent effect in which electron-withdrawing meta-oxazole substituents increased inhibitor potency. (C6-C9)-acyl chains with a distal phenyl group proved to be the most potent inhibitors. The integrated SAR data was consistent with the proposed binding pose in a DAGLα homology model. Altogether, our results may guide the design of future DAGLα inhibitors as ...
J. O. Midiwo, A. Yenesew, B. F. Juma, S. Dereses, J. A. Ayoo, A. Aluoch and S. Guchu There are several described medicinal plants in Kenya from a flora of approximately 10,000 members. Strong cross-medical information from the 42 ethnic groups points to the high potential of some of these species. The Myrsinaceae are well established ethno-anthelmintics and anti-bacterials. They are harbingers of long alkyl side chain benzoquinones which clearly have a protective function from their histochemical disposition. The main benzoquinone in the sub-family Myrsinodae is embelin while for the Maesodae it is maesaquinone together with its 5-acetyl derivative; the distribution of these benzoquinones by their alkyl side chain length or the presence/absence of a 6-methyl group is in accord with morphological sub-family de-limitation. The benzoquinones showed anti-feedant, anti-microbial, phytotoxic, acaricidal, insecticidal and nematicidal activity. Many other benzoquinones of medium and minor concentration ...
5-Methylcytosine (MeC) is an endogenous modification of DNA that plays a crucial role in DNA-protein interactions, chromatin structure, epigenetic regulation, and DNA repair. MeC is produced via enzymatic methylation of the C-5 position of cytosine by DNA-methyltransferases (DNMT) which use S-adenosylmethionine (SA Nucleic Acid Modifications
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A series of ninety-seven diarylpentanoid derivatives were synthesized and evaluated for their anti-inflammatory activity through NO suppression assay using interferone gamma (IFN-γ)/lipopolysaccharide (LPS)-stimulated RAW264.7 macrophages. Twelve compounds (9, 25, 28, 43, 63, 64, 81, 83, 84, 86, 88 and 97) exhibited greater or similar NO inhibitory activity in comparison with curcumin (14.7 ± 0.2 µM), notably compounds 88 and 97, which demonstrated the most significant NO suppression activity with IC50 values of 4.9 ± 0.3 µM and 9.6 ± 0.5 µM, respectively. A structure-activity relationship (SAR) study revealed that the presence of a hydroxyl group in both aromatic rings is critical for bioactivity of these molecules. With the exception of the polyphenolic derivatives, low electron density in ring-A and high electron density in ring-B are important for enhancing NO inhibition. Meanwhile, pharmacophore mapping showed that hydroxyl substituents at both meta- and para-positions of ring-B ...
Synthesis and structure-activity relationships of 7.BETA.-[2-(2-aminothiazol-4-yl)acetamido]-cephalosporin derivatives. III. Synthesis and antibacterial activity of 7.BETA.-[2-amino-2-(2-aminothiazol-4-yl)acetamido]cephalosporins.:III. SYNTHESIS AND ANTIBACTERIAL ACTIVITY OF 7β-[2-AMINO- 2-(2-A MINOTHIAZOL-4-YL)ACETAMIDO]CEPHALOSPORINS (1980 ...
Figure 2: LTX-315 induces immunogenic cell death in cancer cells. When treated with LTX-315, dying cancer cells release damage-associated molecular patterns (DAMP) such as calreticulin, ATP, HMGB1, mitochondria-derived DNA (mtDNA) and formyl peptides (FMIT). DAMPs bind to specific receptors on antigen-presenting cells such as dendritic cells (DC) and promotes their maturation and engulfment of tumor-antigens with subsequent presentation to T cells and execution of effective immune response (Zhou et al, and Eike et al, Oncotarget, 2015, Zhou et al, Cell Death and Disease, 2016, Sveinbjørnsson et al, Future Medicinal Chemistry, 2017) ...
Scientists who want to keep competitive, increase their productivity and enhance decision making should take a look at PerkinElmers just-released new edition of their powerhouse informatics suite, ChemBioOffice 13.. The latest version offers powerful new toolbars, calculations and cloud-based collaboration tools for secure sharing of structures, reactions and drawings with other scientists around the world. Additional biology functionality allows for easier correlation between biological activity and chemical structures.. There are also enhancements to ChemBio3D enabling synthetic chemists and biologists to generate three-dimensional models to assess the shape and properties of compounds, polymers, proteins in a manner accessible to both chemists and biologists alike. Meanwhile, ChemBioFinder helps scientists organise their compounds effectively, search for them and transform data into graphs for structure-activity relationship analysis.. Download our top ten new features in ChemBioOffice 13 ...
The cardiac toxicity of arsenic trioxide (ATO) was studied in chick embryos. Fertilized eggs of White Leghorns were incubated and investigated. The chick embryonic heart has been often used in pharmacologic and toxicologic experiments. After ATO at 0.25, 0.5 or 1.0 mg/egg was injected into fertilized eggs, heart rates (HRs) were measured by electrocardiogram. After low dosing of ATO, the heart rate was not different compared with control. However, HRs significantly decreased in a dose- and time-dependent manner ( ...
Comparison of staurosporine and four analogues: Their effects on growth, rhodamine 123 retention and binding to P-glycoprotein in multidrug-resistant MCF-7/Adr ...
Thomas Peyret joined Certara Strategic Consulting as an associate scientist in January 2012. His modeling experience includes population PK/PD and physiological modeling. He has performed modeling and simulation and reporting for regulatory consultancy and drug development across a range of therapeutic areas including genetic diseases and oncology. Dr. Peyret has a PhD in Public Health, from the University of Montreal (Canada). His PhD research focused on the development of tools for predicting the pharmacokinetics of environmental chemicals. His PhD modeling experience includes physiologically based pharmacokinetic and quantitative structure activity relationships.
387509240 - EP 1003747 A4 2002-11-06 - CARBAPENEMS WITH NAPHTHOSULTAM DERIVATIVE LINKED VIA METHYLENE - [origin: WO9909032A1] The present invention relates to carbapenem antibacterial agents in which the carbapenem nucleus is substituted at the 2-position with a naphthosultam linked through a CH2 group. The napththosultam is further substituted with various substituent groups including at least one cationic group.[origin: WO9909032A1] The present invention relates to carbapenem antibacterial agents in which the carbapenem nucleus is substituted at the 2-position with a naphthosultam linked through a CH2 group. The napththosultam is further substituted with various substituent groups including at least one cationic group.
As you can imagine, I couldnt do all this without offering the chemistry behind some thoughts. Pectin chemistry is quite complicated though and there are several types available (low methoxyl, high methoxyl and amidated - so far Ive only included the two first in "Texture - A hydrocolloid recipe collection"). Commercial packs of pectin for home use do normally not specify which type of pectin they contain, but I assume that it is the high methoxyl which gels in the presence of sugar and at low pH (as opposed to the low methoxyl which requires calcium ions to gel). The easiest is probably to follow the instructions that come with the pack you chose. Always add pectin before you add sugar (unless you premix them). The reason for this is that the gelling of high methoxyl pectins is promoted by sugar. If you add sugar before pectin, it will be very diffult to get the pectin properly dispersed and dissolved (it can be done with an immersion blender though - Ive tried that once). Ready to use ...
With the increasing availability of small molecules, drug-like libraries, and robotic automation, the search for sortase inhibitors has now entered the era of high-throughput screening. A screen of 1000 diverse compounds for inhibition of sortase yielded a diarylacrylnitrile with an IC50 of 231 μM (Oh et al., 2004). Examination of the structure-activity relationships of this compound indicated placing the two benzene rings in the trans-orientation as a (Z)-diarylacrylonitrile lowered the IC50 to 28 μM. Further structure-activity relationship indicated that a 2,5-dimethoxy configuration was the most potent with a competitive inhibition profile. Dialysis and activity recovery experiments suggested that inhibition was reversible. Modeling studies suggested further that the phenyl rings of the inhibitor may interact with lipophilic residues of the sortase substrate binding pocket. Future work on this class of inhibitors will be needed to achieve a structural appreciation of sortase ...
in Bioorganic & Medicinal Chemistry (2011), 19(4), 1550-61. Indoleamine 2,3-dioxygenase (IDO) is a heme dioxygenase which has been shown to be involved in the pathological immune escape of diseases such as cancer. The synthesis and structure-activity relationships ... [more ▼]. Indoleamine 2,3-dioxygenase (IDO) is a heme dioxygenase which has been shown to be involved in the pathological immune escape of diseases such as cancer. The synthesis and structure-activity relationships (SAR) of a novel series of IDO inhibitors based on the indol-2-yl ethanone scaffold is described. In vitro and in vivo biological activities have been evaluated, leading to compounds with IC(50) values in the micromolar range in both tests. Introduction of small substituents in the 5- and 6-positions of the indole ring, indole N-methylation and variations of the aromatic side chain are all well tolerated. An iron coordinating group on the linker is a prerequisite for biological activity, thus corroborating the virtual ...
The conformationally restricted CHO-L-Met-Xxx-L-Phe-OY (where Xxx = Aib, Ac3c, Ac5c, Ac6c, and Ac7c; Y = H, Me) tripeptides, analogs of the chemoattractant CHO-L-Met-L-Leu-L-Phe-OH, have been synthesized in solution by classical methods and fully cha
Bacteria produce several polysaccharides that are essential to their structural integrity, including peptidoglycan and lipopolysaccharide. As the enzymes and intermediates involved in their biosynthesis are unique to bacteria, they are excellent antibiotic targets. In particular, the mechanism by which glycolipids are transported across cell membranes (by flippases) is poorly understood. Our lab uses the tools of organic synthesis to prepare glycolipid substrates for probing the mechanism of action of these enzymes, as well as using structure-activity relationship studies to guide inhibitor design, with the goal of developing new antibiotic candidates. ...
Previously, a novel series of 1H-4-substituted imidazole compounds were described as potent and selective histamine (HA) H3 receptor ligands (Yates et al., 1999). The present studies extend the structure-activity relationships for optimal HA H3 receptor affinity and central nervous system penetration by incorporation of a conformationally restricted cyclopropane nucleus. Moreover, the current studies extend our understanding of ligand-receptor interactions at the HA H3 receptor with the development of high affinity HA H3 receptor antagonists containing a stereochemical presentation. Structure-activity relationships were established from in vitro HA H3receptor-binding affinities using [3H]Nα-methylhistamine and rat cortical tissue homogenates. Systematic optimization of multiple structural features critical for HA H3 receptor affinity provided some of the most potent HA H3 receptor agents described. For example, GT-2331 was determined to bind to a single population of HA H3 receptors with a K i ...
A quantitative structure-activity relationship (QSAR) study of IRAK inhibitor 6 and its analogs were conducted by using the genetic algorithm and multiple linear regression (GA-MLR) method. In vitro study showed that compared with its unsubstituted phenyl amide analog, the ortho-substitution with chloro, methoxy and difluoromethoxy analogs of IRAK inhibitor 6 improved potency against IRAK-4 significantly. These potency effects were additive, with the most active example in the set being IRAK inhibitor 6, in which the presence of nitrogen-linked substituents at the para position had a beneficial effect on the rate of turnover by human microsomes (20 μL/min/mg protein ...
PTP1B serving as a key negative regulator of insulin signaling is a novel target for type 2 diabetes and obesity. Modification at ring B of N-{4-[(3-Phenyl-ureido)-methyl]-phenyl}-methane-sulfonamide template to interact with residues Arg47 and Lys41 in the C site of PTP1B by molecular docking aided design resulted in the discovery of a series of novel high potent and selective inhibitors of PTP1B. The structure activity relationship interacting with the C site of PTP1B was well illustrated. Compounds 8 and 18 were shown to be the high potent and most promising PTP1B inhibitors with cellular activity and great selectivity over the highly homologous TCPTP and other PTPs ...
Total synthesis and structure-activity relationship studies of cyclic depsipeptide YM-254890, as selective inhibitors of Gq proteins
The CD4 molecules on the target macrophage and T cell are the primary receptors for the HIV-1 surface glycoprotein, gp120. In addition, chemokine receptors on the macrophage and T cell serve as co-receptors in the virus-cell interactions. An understanding of the mechanism of virus-cell interactions requires quantitative analyses of the structure-function correlations of the surface epitopes on gp120 which contains several constant (C) and variable (V) subdomains linked as C1-V1-V2-C2-V3-C3-V4-C4-V5-C5. The surface epitope inside the C4 loop is critical for CD4 binding. The epitopes inside the V1-V2 and V3 loops elicit HIV-1 neutralizing response as well as determine tropism, fusion, and infectivity of the virus. In absence of a high resolution structure of the entire gp120, we have adopted an alternative approach to analyzing the structural properties of these surface epitopes. For this purpose, we have combined theoretical and experimental techniques including sequence analysis, molecular modeling,
Here we studied αRGCs because these RGCs exhibit strong structure-function correlations and are identifiable morphologically. We recognize that αRGCs only account for an estimated 4% of all mouse RGCs (Sanes and Masland, 2015), but by examining differences among these types we gained valuable insights into a major group of RGCs, which have been studied extensively and can be followed reliably across conditions. Our finding that αOFF-T RGCs die at a greater rate than αON-S RGCs is supported by previous studies that identified this type as especially vulnerable (Della Santina et al., 2013; El-Danaf and Huberman, 2015). We further demonstrate a decrease in dendritic area and complexity of αOFF-T RGCs and pruning of excitatory postsynaptic sites in all αRGC types. In accordance with the morphological changes, we found decreased spontaneous activity and RF size specific to OFF-T RGCs. Because these functional groups include non-α ganglion cells, these data raise the possibility that other ...
Compounds of general formula I wherein Fc and Fc′ may be the same or different and are substituted ferrocenyl moieties having at least one ring substituent selected from sulfur-containing groups, phosphorus-containing groups, iodo, chloro, silyl, fluoroalkyl groups containing two or more fluorine atoms, heteroaryl, substituted phenyl, and cyano, wherein if present as sole substituent the cyano group is located on the proximal cyclopentadienyl ring; X is a spacer. Y is a spacer, Z is a spacer; and R is a linker group. Compound I may be used to make labelled substrates, functionalised compounds for making labelled substrates and may be used as labels in an electrochemical assay.
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A post-doctoral position is available immediately in the laboratory of Dr Joe Cockburn, at the Astbury Centre, University of Leeds, UK to perform structure-function studies on ciliary proteins.. The position is funded by The Wellcome Trust and is available immediately for a period of 24 months. The start date is flexible but must be before September 2017.. The deadline for applications is Monday 16th January 2017.. More information about the position and how to apply can be found here. ...
Find quality suppliers and manufacturers of 88431-47-4(2-Oxiranecarboxylicacid, 2-[5-(4-chlorophenyl)pentyl]-) for price inquiry. where to buy 88431-47-4(2-Oxiranecarboxylicacid, 2-[5-(4-chlorophenyl)pentyl]-).Also offer free database of 88431-47-4(2-Oxiranecarboxylicacid, 2-[5-(4-chlorophenyl)pentyl]-) including MSDS sheet(poisoning, toxicity, hazards and safety),chemical properties,Formula, density and structure, solution etc.
A fuel composition comprising a major amount of a normally liquid fuel and a minor amount of at least one compound of the general formula ##STR1## wherein each Ar is independently an aromatic group having from 4 to about 30 carbon atoms and from 0 to 3 optional substituents selected from the group consisting of amino, hydroxy- or alkyl- polyoxyalkyl, nitro, aminoalkyl, carboxy or combinations of two or more of said optional substituents, each R is independently a hydrocarbyl group, R1 is H or a hydrocarbyl group, R2 and R3 are each, independently, H or a hydrocarbyl group, R4 is a monovalent terminating group, each m is independently 0 or an integer ranging from 1 to about 10, x ranges from 0 to about 8, and each Z is independently OH, lower alkoxy, (OR5)b OR6 or O- wherein each R5 is independently a divalent hydrocarbyl group, R6 is H or hydrocarbyl and b is a number ranging from 1 to about 30 and c ranges from 1 to about 3, y is a number ranging from 1 to about 10 and wherein the sum m+c does not
Ratcliffe P, Adam JM, Baker J, Bursi R, Campbell R, Clark JK, Cottney JE, Deehan M, Easson AM, Ecker D, Edwards D, Epemolu O, Evans L, Fields R, Francis S, Harradine P, Jeremiah F, Kiyoi T, McArthur D, Morrison A, Passier P, Pick J, Schnabel PG, Schulz J, Steinbrede H, Walker G, Westwood P, Wishart G, de Haes JU. Design, synthesis and structure-activity relationships of (indo-3-yl) heterocyclic derivatives as agonists of the CB1 receptor. Discovery of a clinical candidate. Bioorganic & Medicinal Chemistry Letters. 2011 Apr 15;21(8):2541-6. PMID 21411321 ...
Medicinal chemists apply two general strategies to improve selectivity: increase the affinity of a compound for its target more than for off-targets, or decrease the affinity of a compound for off-targets. Kawasaki and Freire argue that the first is more likely to result from entropic interactions, while the second is more likely to result from enthalpic interactions. This is because nonpolar (entropic) interactions are often tolerant of mismatches; a hydrophobic substituent might improve the affinity of your ligand for its target, but, unless it causes a severe steric clash, it may also improve activity for off-targets - though hopefully less. Indeed, recent findings suggest that more lipophilic molecules tend to be more promiscuous than similarly-sized but less lipophlic molecules. On the other hand, due to the highly directional nature of polar interactions, a mismatched polar (enthalpic) interaction in an off-target is likely to be highly detrimental to binding ...
Digitize video from a VCR, camcorder and other analog video sources for playback on your Mac, PC and iPad. Transfer video to your Mac or PC from a VCR, DVR, camcorder, or any other analog video device as a high quality H.264 file. Elgato Video Captures easy-to-use software assists you through every step, from connecting an analog video device to capturing video and choosing how you will watch and share it. Product Page Manual Email Support Phone Support ...
Digitize video from a VCR, camcorder and other analog video sources for playback on your Mac, PC and iPad. Transfer video to your Mac or PC from a VCR, DVR, camcorder, or any other analog video device as a high quality H.264 file. Elgato Video Captures easy-to-use software assists you through every step, from connecting an analog video device to capturing video and choosing how you will watch and share it. Product Page Manual Email Support Phone Support ...
2fo5: Heterologous expression, purification, refolding, and structural-functional characterization of EP-B2, a self-activating barley cysteine endoprotease.
The terminology possibility management incorporates the whole process of identification, assessment and prioritization of pitfalls, requires coordinated and prudent application of assets to control and limit the danger by lessening the chance and effects of unexpected activities. Derivative instruments are getting to be increasingly essential exclusively in the sphere of financial threat administration for past a few many years. The ahead contracts, futures, swap, possibility and other derivatives are routinely traded by economic establishments, fund supervisors and company treasurers in above the counter market. Derivatives are added for the bond issues, Utilized in The chief compensation ideas, embedded in cash investment possibilities and so forth. The aims from the analysis paper are to determine various hedging, speculation and arbitraging tactics using the spinoff contracts, interpret how the portfolio of retail buyers, Substantial Networth Folks (HNIs) and Capable Institutional Consumers ...
60. A method of preparing α-galactoceramide analog having the following Formula III: ##STR00117## wherein:R21 is OH, F or NH2,X is O, S, S(O), S(O2), or NH,R11 is H or an ester of a fatty acid having the Formula C(═O)R20, wherein R2O is a linear or branched, saturated or unsaturated alkyl chain preferably having from 1 inclusive to 15 inclusive carbon atoms, more preferably R11 is H or an acetyl group,R10 is a substituted or unsubstituted C1 to C30 alkyl group, substituted or unsubstituted aryl group, or substituted or unsubstituted arylalkyl group, andR9 is CH3 or a linear or branched or unsubstituted C1-C30 alkyl chain, preferably a C3-C7 or C13-C20 alkyl chain which may contain at least one heteroaryl group such as the following groups: ##STR00118## wherein R12 is preferentially H or CH3 or a linear or branched C1-C10 alkyl chain, or R9 is a linear or branched C1-C30 alkyl chain containing an heteroatom, such as a chain of the following Formula: ##STR00119## wherein:0,q,10,0,x,30,0,p,30, ...
The current study shows that the recently identified polyene, falconensone A isolated from E. falconensis and its derivatives, falconensone A p-bromophenylhydrazone and falconensone A dioxime, exhibit differential antiproliferative activities against human cancer cell lines, HL60, HL60R, HepG2, DU-145, MCF-7, and MCF-7/AdrR cells in vitro. Falconensone B, the 4′-nor-methyl derivative of falconensone A, was inactive or exhibited low activity (Figs. 2⇓ 3⇓ 4⇓ 5)⇓ . Cancer cell specificity among falconensones varied. In addition, survival times of M5076-implanted mice administrated with falconensone A or its derivatives were prolonged as compared with control mice (Fig. 7⇓ and Table 1⇓ ). In conclusion, falconensone A and its derivatives may suppress growth of a broad spectrum of cancer cells with high efficacy. These agents may have great potential for clinical use in the treatment of certain cancers.. Previous studies have shown that falconensone A, falconensone A ...
Traditional nuclear medicine ligands were designed to target cellular receptors or transporters with a binding pocket and a defined structure-activity relationship. More recently, tracers have been de
Plotniece A.; Kozlovska T.; Sobolev A.; Gosteva M.; Bandere D.; Plotniece M.; Ose V.; Vigante B.; Petričenko O.; Timofejeva I.; Vezane A.; Pajuste K. Structure-activity relationships of a series of self-assembling compounds on 1,4-dihydropyridine core as delivery agents. In 30th Conference of The European Colloid and Interface Society, ECIS-2016; Rome, Italy. September 4-9, 2016; 527 ...
Using a traditional aqueous solution ion-exchange method under a protecting atmosphere of N2, a series of Fe/SSZ-13 catalysts with various Fe loadings were synthesized. UV-Vis, EPR and Mössbauer spectroscopies, coupled with temperature programmed reduction and desorption techniques, were used to probe the nature of the Fe sites. The major monomeric and dimeric Fe species are extra-framework [Fe(OH)2]+ and [HO-Fe-O-Fe-OH]2+. Larger oligomers with unknown nuclearity, poorly crystallized Fe2O3 particles, together with isolated Fe2+ ions, are minor Fe-containing moieties. Reaction rate and Fe loading correlations suggest that isolated Fe3+ ions are the active sites for standard SCR while the dimeric sites are the active centers for NO oxidation. NH3 oxidation, on the other hand, is catalyzed by sites with higher nuclearity. A low-temperature standard SCR reaction network is proposed that includes redox cycling of both monomeric and dimeric Fe species, for SCR and NO2 generation, respectively. The ...
Whats normal in American society? Thats what the The Normal Bar online survey wants to find out with questions on sex, marriage, finances and more.
AB - The chemical and structural space of possible molecular materials is enormous, as they can, in principle, be built from any combination of organic building blocks. Here we have developed an evolutionary algorithm (EA) that can assist in the efficient exploration of chemical space for molecular materials, helping to guide synthesis to materials with promising applications. We demonstrate the utility of our EA to porous organic cages, predicting both promising targets and identifying the chemical features that emerge as important for a cage to be shape persistent or to adopt a particular cavity size. We identify that shape persistent cages require a low percentage of rotatable bonds in their precursors (,20%) and that the higher topicity building block in particular should use double bonds for rigidity. We can use the EA to explore what size ranges for precursors are required for achieving a given pore size in a cage and show that 16 Å pores, which are absent in the literature, should be ...
The neuroscience sequence is foundational in nature and stresses the organizational principles and structure/function relationships in the central ner
This guidance discusses only the requirements that apply to determining whether a claim is a structure/function claim or a disease claim.
BAZ2-ICR is a potent, selective, cell active and orally active BAZ2A/B bromodomains inhibitor with IC50s of 130 nM and 180 nM, and Kds of 109 nM and 170 nM, respectively. BAZ2-ICR shows 10-15-fold selectivity for binding BAZ2A/B over CECR2 and >100-fold selectivity over all other bromodomains. BAZ2-ICR is an epigenetic chemical probe ...
[IMG] The Outer Limits: The New Series - Six DVD Box Set Studio: MGM Year: 1995 - 2001 Rated: Not Rated Running Time: 45 minutes per episode...
Lab Aids. The basic concept behind this engaging kit is that all living organisms must alter nutrients in order to make them usable. Five experiments let students observe the very …
Formula: C9H17NO5 , HAC = 15 , Mw = 219 Da Purity: , 99.0% (1H NMR, 13C NMR, HPLC, LC-MS) , Diamagnetic Category: Fragment For Larger Quantities or Similar Compounds, Request a QUOTATION ...
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Fujitsu Limited today announced the release of its new series of MHZ2 BT 2.5 hard disk drives with world-class capacity of up to 500 GB. Sales of the new series will begin at the end of May 2008.
Predictive hologram quantitative structure activity relationship (HQSAR) models were developed for a series of arylsulfonamide compounds acting as specific 5-HT6 antagonists. A training set containing 48 compounds served to establish the model. The best HQSAR model was generated using atoms, bond, and connectivity as
The Quantitative Structure-Activity Relationship of a series of novel Thiazoline derivatives with anticancer activity has been studied by using the density functional theory by B3LYP/ 6-31G. Descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. Multiple linear regressions were employed to model the relationships between molecular descriptors and biological activity of molecules using stepwise method. The most model shows not only significant statistical quality, but also predictive ability, with the square of adjusted correlation coefficient (R2=0.945) and standard error (SE=0.586). We find that the anticancer activity expressed that as half maximal inhibitory concentration (IC50), closely relates to the highest occupied molecular orbital, dipole moment, softness, hardness, ionization energy, electron affinity. Accordingly can be offered a quantitative model, and interpret the activity of the compounds relying on the multivariate statistical analysis. This