3-羧基香豆素类乳酸转运抑制剂的三维定量构效关系研究
3D-QSAR study on 3-carboxycoumarins derivatives as lactic acid transporter inhibitors
作者：李国荣;吴丽阳;袁牧;季红;张超;
Author：
收稿日期： 年卷（期）页码：2017,32(02):-127-131
期刊名称：华西药学杂志
Journal Name：WEST CHINA JOURNAL OF PHARMACEUTICAL SCIENCES
关键字：3-羧基香豆素;乳酸转运抑制剂;抗肿瘤剂;分子力场分析法;比较分子相似性指数分析法;三维定量构效关系
Key words：
基金项目：广东省科技计划项目(编号:2015A020211039);;
广州市珠江科技新星专项项目(编号:2011J2200011)
中文摘要
目的建立3-羧基香豆素类乳酸转运抑制剂三维定量构效关系(3D-QSAR)模型。方法采用分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA)来研究3-羧基香豆素类乳酸转运抑制剂的构效关系。结果建立了合理、可靠的3-羧基香豆素类乳酸转运抑制剂CoMFA(q~2=0.630,r~2=0.994,r_(pred)~2=0.909)和CoMSIA(q~2=0.676,r~2=0.972,r_(pred)~2=0.574)模型。结论构建的3D-QSAR模型揭示了3-羧基香豆素类化合物的结构和生物活性间的关系,可为该类乳酸转运抑制剂的进一步优化设计提供科学依据。
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