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目的:研究VEGFR2抑制剂与靶酶的作用机制,为设计新型抑制剂建立理论模型。方法:应用AutoDock3.05对接2-吲哚酮类抑制剂到靶酶的活性腔,然后以抑制剂的对接构象为基础,在Sybyl6.9中建立抑制剂的比较分子力场分析法(comparative of molecular field analysis,Co MFA)和比较分子相似性指数分析法(comparative of molecular si milarity indexanalysis,Co MSIA)三维定量构效关系模型。结果:对接构象与文献报道结果一致,三维定量构效关系统计指标Q2均大于0.5。结论:所得结果具有较好的可靠性,对于设计新型化合物具有指导意义。
Objective: To study the mechanism of action of VEGFR2 inhibitor and target enzyme and establish a theoretical model for the design of novel inhibitors. Methods: By using AutoDock3.05 docking the 2-indolinone inhibitor to the target enzyme activity chamber, and then based on the docking conformation of the inhibitor, comparative comparative analysis of the effects of the inhibitor in Sybyl6.9 molecular field analysis (CoMFA) and comparative molecular similarity analysis (Co MSIA). Results: The docking conformation was consistent with the reported results in the literature. The statistical index of three-dimensional quantitative structure-activity relationship was greater than 0.5. Conclusion: The results obtained with good reliability, for the design of new compounds has guiding significance.