|Table of Contents|

Studies on the Bioactivity and Selectivity of Pyridonepezils to AChE/BChE by Molecular Modeling(PDF)

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

Issue:
2017年03期
Page:
123-
Research Field:
·化学·
Publishing date:

Info

Title:
Studies on the Bioactivity and Selectivity of Pyridonepezils to AChE/BChE by Molecular Modeling
Author(s):
Yang Xueyu; Zhao Tengteng; Dong Keke; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
cholinesterase; donepezil; molecular dynamics simulation; MM-PBSA method; selectivity
PACS:
O643.1
DOI:
10.3969/j.issn.1001-4616.2017.03.018
Abstract:
Acetylcholinesterase(AChE)and butyrylcholinesterase(BChE)are highly homologous proteins and play important roles in the cholinergic nervous system. In current work,we investigate the bioactivity and selectivity of the pyridonepezils to AChE/BChE. The binding interactions between the two inhibitors and AChE/BChE are examined based on the MM-PBSA method. The results demonstrate that the van der Waals interactions have the largest contributions to the binding free energy,and the pyridonepezil exhibits higher bioactivity and selectivity to AChE/BChE compared to donepezil. The rank of calculated binding free energies is in good agreement with experimental inhibiting constants of the two inhibitors.

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Last Update: 2017-09-30