广谱沙粒病毒抑制剂的3D-QSAR分析

3D-QSAR analysis on broad-spectrum arenavirus inhibitors

沙粒病毒(Arenaviruses)遍布全球,其中的拉沙热病毒可引起致命的拉沙热.通过应用比较分子场分析(CoMFA)和比较相似性指数分析法(CoMSIA)对47个广谱沙粒病毒抑制剂进行了三维定量构效关系(3D-QSAR)分析.使用立体场、静电场、疏水场和氢键受体场组合获得最优模型CoMSIA的统计结果为Q2=0.518,R2ncv=0.972,R2pre=0.911,说明该模型的可靠性和较好预测能力.此外,模型等势线图直观地解释了分子结构与其活性的关系,为进一步设计新型高效的沙粒病毒抑制剂提供了理论依据.

Arenaviruses are all over the world, of which Lassa fever virus can cause Lassa fever. Pres- ently, a total of 47 broad-spectrum arenavirus inhibitors were studied to construct 3D-QSAR analyses employing comparative molecular field analysis （CoMFA） and comparative similarity indices analysis （CoMSIA）. Using the combination of steric, electrostatic, hydrophobic and H-bond acceptor field de- scriptors, the optimal CoMSIA （Q2=O. 518, Re2/ncv=O. 972, R2/pre=0. 911） model was obtained, showing good reliabilities and predictive abilities. In addition, the contour maps visually explain the relation- ship between the structures and activities, providing a theoretical foundation for further designing no- vel and potential arenaviruses inhibitors.