|Table of Contents|

Study on Binding of Quinolinone Inhibitors to CDK5 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:
2013年02期
Page:
56-60
Research Field:
化学
Publishing date:

Info

Title:
Study on Binding of Quinolinone Inhibitors to CDK5 Based on Molecular Dynamics Simulation
Author(s):
Wang Wei; Cao Xiaoning; Gu Yongliang; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
Keywords:
quinolinone inhibitors; CDK5; molecular dynamics simulation; binding free energy
PACS:
O643.1
DOI:
-
Abstract:
Molecular docking,molecular dynamics(MD)simulations,and binding free energy analysis are performed to investigate the interactions between three quinolinone inhibitors and CDK5.The hydrogen bonding and hydrophobic interactions between inhibitors and adjacent residues are analyzed and discussed.The results illustrate that the binding modes of M1 and M2 with CDK5 are quite similar.And the energy decomposition analysis reveals that the residue I10 is one key residue for the different bioactivity between M1 and M2.However,M3 in M3/CDK5 exhibits a different binding mode compared to M1 or M2,the electrostatic energy between M3 and residue Asn144 plays a key role in the binding.The results of our work may be helpful for the design of novel and selective CDK5 inhibitors.

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Last Update: 2013-06-30