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[1] 吴丽阳[1] 袁牧[1] 季红[1] 张超[1] 

机构地区：[1]广州医科大学药学院,广东广州511436

出　　处：《华西药学杂志》2017年第2期127-131,共5页West China Journal of Pharmaceutical Sciences

基　　金：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)

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。OBJECTIVE To establish three dimensional quantitative structure -activity relationships （3D- QSAR） model of 3 - earboxycoumarins derivatives as lactic acid transporter inhibitors. METHODS The quantitative characteristics between the structures of 3 - carboxyeoumarins derivatives and their inhibition activities against lactic acid transporter were investigated with comparative molecular field analysis （CoMFA） and comparative molecular similarity indices analysis （CoMSIA）. RESULTS The reasonable and reliable CoMFA （ q2 = 0. 630, r2 = 0. 994, r2prea = 0. 909） and CoMSIA （ q2 = 0. 676, rz = 0. 972, rZprea = 0. 574） models were established. CONCLUSIONS The constructed 3D - QSAR models reveal the relationship between the structure of these lead compounds and their biological activity, which provide valuable clues for the design of this kind of lactic acid transporter inhibitors.

关 键 词：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 

分 类 号：R914[医药卫生—药物化学]