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Investigation of Binding Mechanism Between 1,3,4-ThiadiazolInhibitors and AChE by Molecular Dynamic Simulations(PDF)

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

Issue:
2017年02期
Page:
144-
Research Field:
·化学·
Publishing date:

Info

Title:
Investigation of Binding Mechanism Between 1,3,4-ThiadiazolInhibitors and AChE by Molecular Dynamic Simulations
Author(s):
Yang Xueyu; Wang Xuan; Dong Keke; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistryand Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
Alzheimer’s disease; AChE; 1; 3; 4-thiadiazol inhibitors; molecular simulation; MM-PBSA
PACS:
O643.1
DOI:
10.3969/j.issn.1001-4616.2017.02.024
Abstract:
Alzheimer’s disease(AD),one form of dementia,is the disease of high incidence among the elderly. The acetylcholinesterase inhibitors(AChEI)are main drugs of treating AD,which are widely used in clinical application. We use molecular docking and molecular dynamics(MD)simulations to investigate the binding mode and interaction mechanism between three 1,3,4-thiadiazol inhibitors and AChE. The binding free energies are calculated based on MM-PBSA method. The ranking of binding free energies is consistent with that of the experimental IC50 values. The hydrogen-bond interaction between the inhibitor and the residues as well as the energy analysis reasonably explained the binding mode and the interaction mechanism between AChE and the inhibitors.

References:

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Last Update: 2017-06-30