Ligand- and structure-based drug design strategies and PPARδ/α selectivity.
Peroxisome-proliferator-activated receptors are a class of nuclear receptors with three subtypes: α, γ and δ. Their main function is regulating gene transcription related to lipid and carbohydrate metabolism. Currently, there are no peroxisome-proliferator-activated receptors δ drugs being marketed. In this work, we studied a data set of 70 compounds with α and δ activity. Three partial least square models were created, and molecular docking studies were performed to understand the main reasons for peroxisome-proliferator-activated receptors δ 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.
Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, Brazil             Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, São Paulo, Brazil.
Vinícius G
VG
Maltarollo
Káthia M
KM
Honório
D015195:Drug Design; D006801:Humans; D016018:Least-Squares Analysis; D008024:Ligands; D062105:Molecular Docking Simulation; D015999:Multivariate Analysis; D047493:PPAR alpha / Q000819:agonists / Q000737:chemistry / Q000378:metabolism*; D047494:PPAR delta / Q000819:agonists / Q000737:chemistry / Q000378:metabolism*
D008024:Ligands; D047493:PPAR alpha; D047494:PPAR delta