|Table of Contents|

Insights into the Binding of Ketone Mannich Base DerivativesInhibitors to AChE by Molecular Dynamics Simulation(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2018年03期
Page:
59-
Research Field:
·化学·
Publishing date:

Info

Title:
Insights into the Binding of Ketone Mannich Base DerivativesInhibitors to AChE by Molecular Dynamics Simulation
Author(s):
Wang Yali; Zhao Tengteng; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
ketone Mannich base derivatives inhibitors; AChE; molecular dynamics simulation; binding free energy
PACS:
O643.1
DOI:
10.3969/j.issn.1001-4616.2018.03.010
Abstract:
We investigate the binding mode and the interaction mechanism of three ketone Mannich base derivative inhibitors(they are marked as M1,M2,and M3 hereunder)with AChE in terms of molecular docking(autodock),molecular dynamics simulation(MD)and binding free energy calculation(MM/PBSA)methods. The results of binding free energy correspond to the experimental bioactivity data(IC50 values)of three inhibitors. The Van der Waals interaction is the main driving force in binding affinity of the three inhibitors with AChE. Although the binding modes of M2 and M3 are similar,they are different from that of M1/AChE,which are reflected in the energy analysis between the three inhibitors and the surrounding residues. Residues W84 and E82 are the key residues that can distinguish the bioactivity of M1,M2 and M3,respectively.

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Last Update: 2018-11-19