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Molecular Docking and 3D-QSAR Research of Biphenyl Carboxylic Acid MMP-3 Inhibitors

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【作者】 舒茂； 张云茹； 田菲菲； 杨力； 林治华；

【Author】 SHU Maoa ZHANG Yun-Rua TIAN Fei-Feib YANG Lib LIN Zhi-Huaa a(School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China) b(Key Laboratory of Biorheological Science and Technology,Ministry of Education,Bioengineering College,Chongqing University,Chongqing 400030,China)

【机构】 School of Pharmacy and Bioengineering,Chongqing University of Technology； Key Laboratory of Biorheological Science and Technology,Ministry of Education,Bioengineering College,Chongqing University；

【摘要】 The molecular docking by LigandFit docking of Discovery Studios 2.5 was employed to the three-dimensional quantitative structure-activity relationship(3D-QSAR) studies of biphenyl carboxylic acid MMP3 inhibitors.A significant correlation coefficient was obtained between dock scores and biological activities.Based on the optimal docking conformations,3D-HoVAIF was employed to the QSAR studies of 51 biphenyl carboxylic acid MMP-3 inhibitors.R2 and Q_CV2(leave-one-out,LOO) of the optimal 3D-HoVAIF-PLS model were 0.873 and 0.841 respectively.The conclusions obtained from the PLS analysis were in agreement with the docking results.

【Abstract】 The molecular docking by LigandFit docking of Discovery Studios 2.5 was employed to the three-dimensional quantitative structure-activity relationship(3D-QSAR) studies of biphenyl carboxylic acid MMP3 inhibitors.A significant correlation coefficient was obtained between dock scores and biological activities.Based on the optimal docking conformations,3D-HoVAIF was employed to the QSAR studies of 51 biphenyl carboxylic acid MMP-3 inhibitors.R2 and Q_CV2(leave-one-out,LOO) of the optimal 3D-HoVAIF-PLS model were 0.873 and 0.841 respectively.The conclusions obtained from the PLS analysis were in agreement with the docking results.

【关键词】 QSAR； 3D-HoVAIF； molecular docking； MMP3 inhibitors；
【Key words】 QSAR； 3D-HoVAIF； molecular docking； MMP3 inhibitors；
【基金】 Sponsored by the National Natural Science Foundation of China (No. 31170747);Natural Science Foundation of Chongqing Municipality (CQ CSTC, No. 2010BB5304);Science and Technology project of Chongqing Education Commission (KJ110804);Visiting Scholar Foundation of Key Laboratory of Biorheological Science and Technology (No. 2009BST03)
  • 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2012年03期
  • 【分类号】TQ460.1
  • 【被引频次】6
  • 【下载频次】169
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