TY - JOUR T1 - Binding Difference of Inhibitors ACD and TDZ to A-FABP Revealed by Molecular Dynamics Simulations AU - Yan , Fangfang AU - Liu , Xinguo AU - Zhang , Shaolong AU - Su , Jing AU - Zhang , Qinggang AU - Chen , Jianzhong JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 97 EP - 104 PY - 2017 DA - 2017/08 SN - 8 DO - http://doi.org/10.4208/jams.110417.121517a UR - https://global-sci.org/intro/article_detail/jams/12548.html KW - AB -

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.