【作者】 廖思燕； 陈锦灿； 钱力； 沈勇； 郑康成；

【Author】 S.Y.Liao J.C.Chen L.Qian Y.Shen K.C.Zheng School of Chemistry and Chemical Engineering,Sun Yat-Sen University,Guangzhou 510275

【机构】 中山大学化学与化学工程学院；

【摘要】 <正>本文采用 DFT、MM2和统计方法对一系列具有抗癌性的含菲娃儿藤碱衍生物^[1]（见 Figure 1）进行 QSAR 研究,建立了 QSAR 模型,其校正相关系数 R_A²=0．813,交叉验证相关系数 q²=0．748^[2],表明该模型合理、可信并具有良好的预测能力。研究结果表明该类化合物的抗更多还原

【Abstract】 The quantitative structure-activity relationship（QSAR）of a series of novel phenanthrene-based tylophorine derivatives with anticancer activity has been studied by using the density functional theory（DFT）,molecular mechanics（MM2）and statistical methods.The established model shows not only significant statistical quality,but also predictive ability,with the square of adjusted correlation coefficient（R²A=0.813）and the square of the cross-validation coefficient（q²=0.748）.We find that the anticancer activity closely relates with the energy(E_HOMO) of the highest occupied molecular orbital（HOMO）,the net charge of the terminal H atom of substituent R₂(Q_HR2),the hydrophobic coefficient of substituent R₂(log P_R2),and the net charges of the first atom of substituent R₁(Q_ER1).Based on this QSAR equation,ten new compounds with higher anticancer activity have been theoretically designed and are expecting the experimental confirmation.更多还原