CNDO分子轨道法研究靛玉红及其衍生物的定量构效关系  

STUDIES ON THE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP OF INDIRUBIN AND ITS DERIVATIVES BY THE CNDO MOLECULAR ORBITAL METHOD

作　　者：王玉珠[1] 王鹏[1] 韩丽梅[1] 

机构地区：[1]沈阳药科大学

出　　处：《中国药物化学杂志》1994年第2期105-109,共5页Chinese Journal of Medicinal Chemistry

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。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.

关 键 词：靛玉红 分子轨道法 抗癌药 中药 

分 类 号：R284.1[医药卫生—中药学] R286.91[医药卫生—中医学]