Investigations on Binding Pattern of Kinase Inhibitors with PPAR γ : Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies
作者: Mohit MazumderPrija PonnanUmashankar DasSamudrala GourinathHaseeb Ahmad KhanJian YangMeena Kishore SakharkarConstantinos Giaginis
作者单位: 1Structural Biology Laboratory, School of Life Sciences, Jawaharlal Nehru University, New Delhi, India
2Drug Discovery and Development Research Group, College of Pharmacy and Nutrition, University of Saskatchewan, 107 Wiggins Road, Saskatoon, SK, S7N 5C9, Canada
3Department of Biochemistry, College of Science, King Saud University, Riyadh, Saudi Arabia
刊名: PPAR Research, 2017, Vol.2017
来源数据库: Hindawi Journal
DOI: 10.1155/2017/6397836
原始语种摘要: Peroxisome proliferator-activated receptor gamma (PPAR γ ) 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 γ using computational modeling, docking, and molecular dynamics simulations (MDS). The docked conformations and MDS studies suggest that the selected KIs interact with PPAR γ 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 γ ligand binding site. The results obtained from these in silico investigations warrant further evaluation of kinase inhibitors as PPAR γ ligands in vitro and in vivo.
全文获取路径: Hindawi 
影响因子:2.685 (2012)

  • docked 已停放的
  • binding 装订
  • kinase 激酶
  • interact 交互作用
  • potential 
  • selected 被选
  • several 各自
  • gamma 伽马
  • computational 计算的
  • warrant 煤层底板粘土