|Table of Contents|

A Study on Binding Mechanism of 3H-imidazo［4，5-c］quinolin-4（5H）-onesto Dipeptidyl Peptidase IV Based on Molecular Dynamics Simulation(PDF)

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

Issue:
2016年03期
Page:
62-
Research Field:
·化学·
Publishing date:

Info

Title:
A Study on Binding Mechanism of 3H-imidazo［4，5-c］quinolin-4（5H）-onesto Dipeptidyl Peptidase IV Based on Molecular Dynamics Simulation
Author(s):
Wang Xuan; Yang Xueyu; 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:
molecular dynamics simulation; MM-PBSA; DPP-4; 3H-imidazo［4; 5-c］quinolin-4（5H）-ones
PACS:
O643.1
DOI:
10.3969/j.issn.1001-4616.2016.03.011
Abstract:
We apply molecular docking，molecular dynamics（MD）simulations and binding free energy analysis to investigate and reveal the binding mechanism between four 3H-imidazo［4，5-c］quinolin-4（5H）-ones and DPP-4. The hydrogen bonding and hydrophobic interactions between inhibitors and adjacent residues are analyzed and discussed. The calculated binding free energies using MM-PBSA method are consistent with the experimental data. The van der Waals interaction between key residues of DPP-4 and inhibitors has larger contribution to total energy and can distinguish the binding affinity of four inhibitors.

References:

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Last Update: 2016-09-30