Molecular Docking and 3D-QSAR Research of Biphenyl Carboxylic Acid MMP-3 Inhibitors |
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| Authors: | SHU Mao ZHANG Yun-Ru TIAN Fei-Fei YANG Li LIN Zhi-Hua |
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| Institution: | 1. School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China
2. Key Laboratory of Biorheological Science and Technology,Ministry of Education,Bioengineering College,Chongqing University,Chongqing 400030,China |
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| 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. |
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| Keywords: | QSAR 3D-HoVAIF molecular docking MMP3 inhibitors |
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