高等学校化学学报2017，Vol.38Issue(1)：41-46,6.DOI:10.7503/cjcu20160643
类黄酮抑制P糖蛋白的三维定量构效关系与作用模式
3D-QSAR and Interaction Mechanism of Flavonoids as P-glycoprotein Inhibitors†
摘要
Abstract
A 3D-QSAR model of 30 flavonoids as P-glycoprotein inhibitors was constructed using Topomer CoMFA. Nine flavonoids were used to validate the external predictive power of the obtained model. The multi-ple correlation coefficients of fitting, cross validation and external validation were 0. 971, 0. 728 and 0. 816, respectively. The molecular docking modes of chrysin and its prenylated derivatives were established by the Surflex-dock method. The results showed the lipophilicity of flavonoids could be improved by the prenyl modifi-cation, which resulted to the stronger interaction with the hydrophobic pocket of P-glycoprotein.关键词
类黄酮/P糖蛋白/三维定量构效关系/Topomer CoMFA/Surflex-dockKey words
Flavonoids/P-glycoprotein/3D-Quantitative structure-activity relationship/Topomer CoMFA/Surflex-dock分类
化学化工引用本文复制引用
刘本国,刘江伟,李嘉琪,耿升,莫海珍,梁桂兆..类黄酮抑制P糖蛋白的三维定量构效关系与作用模式[J].高等学校化学学报,2017,38(1):41-46,6.基金项目
国家自然科学基金（批准号31571782，21166024）、河南省高校科技创新团队（批准号16IRTSTHN007）、河南省高校科技创新人才项目（批准号14HASTIT019）和河南省基础与前沿技术研究计划项目（批准号162300410177）资助．?Supported by the National Natural Science Foundation of China（ Nos．31571782，21166024）， the Program for Innovative Research Team（ in Science and Technology） in University of Henan Province， China（ No．16IRTSTHN007）， the Program for Science＆Technology Innovation Talents in Universities of Henan Province， China（ No．14HASTIT019） and the Foundation of Research and Advanced Technology of Henan Province， China （ No．162300410177）． （）
