Investigations on Binding Pattern of Kinase Inhibitors with PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies
Joint Authors
Ponnan, Prija
Mazumder, Mohit
Das, Umashankar
Gourinath, Samudrala
Sakharkar, Meena Kishore
Yang, Jian
Khan, Haseeb Ahmad
Source
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-02-22
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
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) with high positive predictive values.
Hence, we have for the first time shown the plausible binding of KIs in the PPARγ ligand binding site.
The results obtained from these in silico investigations warrant further evaluation of kinase inhibitors as PPARγ ligands in vitro and in vivo.
American Psychological Association (APA)
Mazumder, Mohit& Ponnan, Prija& Das, Umashankar& Gourinath, Samudrala& Khan, Haseeb Ahmad& Yang, Jian…[et al.]. 2017. Investigations on Binding Pattern of Kinase Inhibitors with PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies. PPAR Research،Vol. 2017, no. 2017, pp.1-11.
https://search.emarefa.net/detail/BIM-1197258
Modern Language Association (MLA)
Mazumder, Mohit…[et al.]. Investigations on Binding Pattern of Kinase Inhibitors with PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies. PPAR Research No. 2017 (2017), pp.1-11.
https://search.emarefa.net/detail/BIM-1197258
American Medical Association (AMA)
Mazumder, Mohit& Ponnan, Prija& Das, Umashankar& Gourinath, Samudrala& Khan, Haseeb Ahmad& Yang, Jian…[et al.]. Investigations on Binding Pattern of Kinase Inhibitors with PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies. PPAR Research. 2017. Vol. 2017, no. 2017, pp.1-11.
https://search.emarefa.net/detail/BIM-1197258
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1197258