Ligand- and Structure-Based Drug Design Strategies and PPAR delta/alpha Selectivity
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
01/11/2013
01/11/2013
2012
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| Resumo |
Peroxisome-proliferator-activated receptors are a class of nuclear receptors with three subtypes: a, ? and d. Their main function is regulating gene transcription related to lipid and carbohydrate metabolism. Currently, there are no peroxisome-proliferator-activated receptors d drugs being marketed. In this work, we studied a data set of 70 compounds with a and d activity. Three partial least square models were created, and molecular docking studies were performed to understand the main reasons for peroxisome-proliferator-activated receptors d selectivity. The obtained results showed that some molecular descriptors (log P, hydration energy, steric and polar properties) are related to the main interactions that can direct ligands to a particular peroxisome-proliferator-activated receptors subtype. FAPESP FAPESP CNPq CNPq CAPES CAPES |
| Identificador |
Chemical Biology & Drug Design, Hoboken, v. 80, n. 4, supl. 4, Part 1-2, pp. 533-544, oct, 2012 1747-0277 http://www.producao.usp.br/handle/BDPI/37629 10.1111/j.1747-0285.2012.01424.x |
| Idioma(s) |
eng |
| Publicador |
Wiley-Blackwell Hoboken |
| Relação |
Chemical Biology and Drug Design |
| Direitos |
closedAccess Copyright WILEY-BLACKWELL |
| Palavras-Chave | #Density Functional theory #Docking #Drug Design #Molecular Modelling #Peroxisome-Proliferator-Activated Receptors A #Peroxisome-Proliferator-Activated Receptors D #Selectivity #Activated-Receptor-Delta #Auto-Correlation Descriptor #Peroxisome-Proliferator #Adipocyte Differentiation #Molecular-Structures #Flavonoid Compounds #Fatty-Acids #Maetabolic Syndrome #Diabetes-Mellitus #Nuclear Receptor #Biochemistry & Molecular Biology #Chemistry, Medicinal |
| Tipo |
article original article publishedVersion |
