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.