Ligand- and Structure-Based Drug Design Strategies and PPARδ/α Selectivity

被引：9

作者：

Maltarollo, Vinicius G. ^{[1
]}

Honorio, Kathia M. ^{[1
,2
]}

机构：

[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, Santo Andre, Brazil

[2] Univ Sao Paulo, Escola Artes Ciencias & Humanidades, Sao Paulo, Brazil

来源：

CHEMICAL BIOLOGY & DRUG DESIGN | 2012年 / 80卷 / 04期

基金：

巴西圣保罗研究基金会;

关键词：

Density Functional Theory; docking; drug design; molecular modelling; peroxisome-proliferator-activated receptors a; peroxisome-proliferator-activated receptors d; selectivity; AUTO-CORRELATION DESCRIPTOR; HORMONE RECEPTOR SUPERFAMILY; PEROXISOME-PROLIFERATOR; MOLECULAR-STRUCTURES; DIABETES-MELLITUS; NUCLEAR RECEPTORS; DELTA AGONIST; FATTY-ACIDS; QSAR; ALPHA;

D O I：

10.1111/j.1747-0285.2012.01424.x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：533 / 544

页数：12

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