【作者】 廖思燕； 陈锦灿； 钱力； 沈勇； 郑康成；

【Author】 Si Yan Liao Jin Can Chen Li Qian Yong Shen Kang Cheng 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黄酮和异黄酮的衍生物（见 Scheme 1）^[1]进行 QSAR 研究,建立了合理、可信并具有良好的预测能力的 QSAR 模型^[2]。非常有趣地发现该系列化合物的抗癌性（抗 HeLa）只与两个量子化学描述子有密切关系,这两个描更多还原

【Abstract】 The quantitative structure-activity relationship（QSAR）of lavone and isoflavone derivatives with cytotoxicity against the human cervical epithelioid carcinoma cell line（HeLa）has been studied by using the density functional theory（DFT）,molecular mechanics（MM2）and statistical methods.An optimal model with significant statistical quality and predictive ability was established.It is very interesting to find that the cytotoxicity of these compounds against HeLa appears to be mainly governed by two quantum-chemical factors,i.e.,the energy(E_LUMO)of the lowest unoccupied molecular orbital（LUMO）and the net charges of C atom at site 6 on aromatic rings(Q_C6).Here the possible action mechanism of these compounds was detailedly analyzed and discussed,in particular,the fact why the flavone derivatives have higher cytotoxicity than isflavones derivatives was reasonably explained.Based on this QSAR equation,five new compounds with higher cytotoxicity have been theoretically designed.Such results can offer useful theoretical reference for experimental works.更多还原