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

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(q2=0.630,r2 =0.994,rpred2=0.909)和CoMSIA(q2=0.676,r2=0.972,rpred2 =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.

3D-QSAR study on 3-carboxycoumarins derivatives as lactic acid transporter inhibitors

OBJECTIVE To establish three dimensional quantitative structure-activity relationships (3D-QSAR) model of 3-carboxycoumarins derivatives as lactic acid transporter inhibitors.METHODS The quantitative characteristics between the structures of 3-carboxycoumarins 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,rpred2 =0.909) and CoMSIA(q2 =0.676,r2 =0.972,rpred2 =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.