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

• 作者: LIN Zhi-Hua SHU Mao TIAN Fei-Fei YANG Li ZHANG Yun-Ru
• 来源期刊: 结构化学
• 学科: 工学
• 关键词: 3D-QSAR 分子对接 抑制剂 苯羧酸 定量结构 活性关系 相关系数 生物活性
• 年，卷（期）: 2012,（3）
• 页码范围: 443-451
• 页数: 9页
• 分类号: TQ450.11|Q615
• 语种: 英文

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.