Binding Difference of Inhibitors ACD and TDZ to A-FABP Revealed by Molecular Dynamics Simulations

Authors

  • Fangfang Yan School of Physics and Electronics, Shandong Normal University, Jinan, 250014, China
  • Xinguo Liu School of Physics and Electronics, Shandong Normal University, Jinan 250014, the People’s Republic of China
  • Shaolong Zhang School of Physics and Electronics, Shandong Normal University, Jinan, 250014, China
  • Jing Su School of Physics and Electronics, Shandong Normal University, Jinan, 250014, China
  • Qinggang Zhang School of Physics and Electronics, Shandong Normal University, Jinan 250014, the People’s Republic of China
  • Jianzhong Chen School of science, Shandong Jiaotong University, Jinan, 250357, China

DOI:

https://doi.org/10.4208/jams.110417.121517a

Abstract

Adipocyte fatty-acid binding protein (A-FABP) is abundantly expressed in macrophage and adipocyte, and it is a potential target for the treatment of atherosclerosis and metabolic disease. In this work, binding differences of two inhibitors ACD and TDZ to A-FABP were studied by using principal component (PC) analysis, molecular mechanics generalized Born surface area (MM-GBSA) and solvated interaction energy (SIE) methods. The results show that the binding of inhibitor TDZ to A-FABP is stronger than that of ACD to A-FABP. The calculation of residue-based free energy decomposition and dynamics analysis of hydrogen bonds suggest that hydrophobic interactions and hydrogen bonding interactions play important roles in the structural stability of A-FABP. The information obtained from this work will provide a useful clue for design of effective drugs targeting A-FABP. 

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Published

2018-07-10

Issue

Vol. 8 No. 3 (2017)

Section

Articles