Identification of PPARgamma partial agonists of natural origin (I): development of a virtual screening procedure and in vitro validation.

ABSTRACT:

Background

Although there are successful examples of the discovery of new PPARγ agonists, it has recently been of great interest to identify new PPARγ partial agonists that do not present the adverse side effects caused by PPARγ full agonists. Consequently, the goal of this work was to design, apply and validate a virtual screening workflow to identify novel PPARγ partial agonists among natural products.

Methodology/principal findings

We have developed a virtual screening procedure based on structure-based pharmacophore construction, protein-ligand docking and electrostatic/shape similarity to discover novel scaffolds of PPARγ partial agonists. From an initial set of 89,165 natural products and natural product derivatives, 135 compounds were identified as potential PPARγ par

SUBMITTER: Guasch L 

PROVIDER: S-EPMC3511273 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature