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Studies on MMPs Inhibitors by Twolayer ONIOM Method

WANG Fengdan1, WEI Zhigang2,3, YU Xiaoguang1   

  1. 1. College of Basic Medical Science, Harbin Medical University, Harbin 150081, China; 2. Department of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, China;3. Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2007-05-17 Revised:1900-01-01 Online:2008-03-26 Published:2008-03-26
  • Contact: YU Xiaoguang

Abstract: By means of Own N-layered Integrated Molecular Orbital and Molecular Mechanics (ONIOM, QM/MM) method, we carried out a set of calculations for the interaction of matrixmetalloproteinases (MMPs) with their inhibitors in this paper and found that F-,C5H5N-6,NO-3 and C2H4NO-2 are strong inhibitors of MMPs.

Key words: matrix metalloproteinases, matrix metalloproteinases inhibitors, ONIOM method

CLC Number: 

  • Q55