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在112种合成的斑蝥素衍生物中,N-羟基斑蝥胺(2)、N-甲基斑蝥胺(3)、N-乙基斑蝥胺(4)、N-烯丙基斑蝥胺(5)具有抗肝癌活性,且毒副作用很小。其中N-羟基斑蝥胺和N-甲基斑蝥胺已用于临床试验,疗效较好。关于斑蝥素衍生物化学结构与抗肝癌活性之间的关系,已有报道,但尚未从电子结构方面系统考察构效因素。本文用CNDO/2法对五个活性和三个非活性斑蝥素衍生物分子,进行了量子化学计算,以探讨药物的构效关系。
Among 112 synthetic cantharidin derivatives, N-hydroxycantharidin (2), N-methylcantharidin (3), N-ethylcanthamene (4) Has anti-liver cancer activity, and little side effects. Among them, N-hydroxy plastamide and N-methyl plastamide have been used in clinical trials and have good curative effect. The relationship between the chemical structure of cantharidin derivatives and the activity against hepatocarcinoma has been reported. However, structural effects have not yet been systematically investigated in terms of electronic structure. In this paper, CNDO / 2 method for five active and three non-reactive cantharidin derivatives molecules, quantum chemical calculations to explore the structure-activity relationship of the drug.