类青蒿素抗疟活性3D-QSAR研究

3D-QSAR study on the antimalarial activity of artemisinin analogues

采用比较分子力场分析(CoMFA)法,将40个类青蒿素的抗疟活性作了定量构效关系的研究。所得模型交叉验证系数q2为0．601,非交叉验证系数r2为0．982,标准偏差SE=0．140,F=302．246,其中立体场与静电场的贡献分别为33．0％和67．0％。CoMFA离散图表明,增大C13上取代基的体积以及增强O15上取代基的电负性等,都有利于提高化合物的抗疟活性。该模型的离散图为改造此类化合物的结构提供理论依据和研究方向。

The quantitative relationship between the structure of artemisinin analogues and their antimalarial activity against W-2 was studied by Comparative Molecular Field Analysis（CoMFA）. The coefficient q： of cross validation and the relation coefficient r2 of noncross validation for the model established is 0. 601 and 0. 982, respectively. The F value is 302. 246 and the standard error of estimate is 0. 140. The contributions of steric and electrostatic fields to the activity are 33.0% and 67.0% , respectively. The contour maps of the model indicate that steric bulk on C13 and strong electricity of substitute on O15 will increase the activity of the compounds. This model may give the basis and the orientation on the structure modifications.