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Investigations on Binding Pattern of Kinase Inhibitors with PPAR?: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies.

ABSTRACT: Peroxisome proliferator-activated receptor gamma (PPAR?) is a potential target for the treatment of several disorders. In view of several FDA approved kinase inhibitors, in the current study, we have investigated the interaction of selected kinase inhibitors with PPAR? using computational modeling, docking, and molecular dynamics simulations (MDS). The docked conformations and MDS studies suggest that the selected KIs interact with PPAR? in the ligand binding domain (LBD) with high positive predictive values. Hence, we have for the first time shown the plausible binding of KIs in the PPAR? ligand binding site. The results obtained from these in silico investigations warrant further evaluation of kinase inhibitors as PPAR? ligands in vitro and in vivo.

SUBMITTER: Mazumder M

PROVIDER: S-EPMC5340984 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature

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Investigations on Binding Pattern of Kinase Inhibitors with PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies.

Mazumder Mohit M Ponnan Prija P Das Umashankar U Gourinath Samudrala S Khan Haseeb Ahmad HA Yang Jian J Sakharkar Meena Kishore MK

PPAR research 20170222

Peroxisome proliferator-activated receptor gamma (PPARγ) is a potential target for the treatment of several disorders. In view of several FDA approved kinase inhibitors, in the current study, we have investigated the interaction of selected kinase inhibitors with PPARγ using computational modeling, docking, and molecular dynamics simulations (MDS). The docked conformations and MDS studies suggest that the selected KIs interact with PPARγ in the ligand binding domain (LBD) wi ...[more]

PMID: 28321247

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