title: Identification of Potential PPAR γ Agonists as Hypoglycemic Agents: Molecular Docking Approach.
abstract: Peroxisome proliferator-activated receptor gamma (PPAR γ) has become an attractive molecular target for drugs that aim to treat hyperglycemia. The object of our study is to identify the required molecular descriptor and essential amino acid residues for effective PPAR γ agonistic activity. In this work, we employed Molegro Virtual Docker program in all molecular docking simulations. Accuracy of receptor-compound docking was validated on a set of 15 PPAR γ-compound complexes for which crystallographic structures were available. The reliability of the docking results was acceptable with good root-mean-square deviation value (<2 Å). A significant correlation between different data derived from docking calculations and experimental data was revealed. Our results allowed identification of compounds with potential to become drugs against hyperglycemia.
authors.affiliation: School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore, M.P., 452 001, India.
authors.forename: Ganesh Prasad
authors.initials: GP
authors.lastname: Mishra
authors.affiliation: School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore, M.P., 452 001, India. rbsm73@yahoo.co.in.
authors.forename: Rajesh
authors.initials: R
authors.lastname: Sharma
mesh_terms: D004353:Drug Evaluation, Preclinical; D007004:Hypoglycemic Agents / Q000737:chemistry* / Q000494:pharmacology*; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D047495:PPAR gamma / Q000819:agonists*; D011485:Protein Binding
chemical_list: D007004:Hypoglycemic Agents; D047495:PPAR gamma
keywords: Hyperglycemia; MOLDOCK; Molecular docking score; Oxime ethers; Protein–compound complexes; Rerank score; Structure-based drug design; Validation