【摘要】 用ＣＮＤＯ分子轨道法计算了中药青黛的抗肿瘤有效成分靛玉红及其衍生物的全部分子轨道指数。经过全面系统地搜索，发现其３位净电荷与抗肿瘤活性显著相关，并将３位净电荷与两组疏水参数进行多元逐步回归处理，从而建立了Ｈａｎｓｃｈ回归方程，为寻找抗肿瘤活性更高的靛玉红衍生物提供了有效的理论指导。还对该回归方程预测未知的靛玉红衍生物抗肿瘤活性的能力，３位净电荷在药物与受体相互络合中所起的关键性作用以及疏水参数的计算方法等进行了较为深入的探讨。更多还原

【Abstract】 All of the molecular orbital indexes of the antitumor active ingredient,indirubin and its derivatives of Qingdai(Indigo Naturalis),a traditional Chinese drug were calculated with the CNDO molecular orbital method.It was found that its net charge at position 3 was greatly concerned with the antitumor activity.Then net charge at position 3 and two groups of hydrophobic paremeters were treated with multivariate stepwise regression so that the Hansch regression equation was established.This supplied a search for indirubin’s dervatives having higher antitumor activity with a theoretical guide,Finally the paper explored more deeply the capability of the regression equation to forecast unknown antitumor activity of the indirubin’s derivatives,the key role of the net charge at position 3 in complexing of drugs and their receptors and the method of calculation of hydrophobic paremeters.更多还原