为了研究吴茱萸碱及其衍生物的抗肿瘤活性和分子结构之间的关系,运用密度泛函理论B3LYP方法,以6-311++G??为基组对吴茱萸碱、5-硫代吴茱萸碱和5-亚甲基吴茱萸碱进行了优化计算.从分子的几何构型、NBO电荷及前线轨道能等方面分析吴茱萸碱及其衍生物的抗肿瘤活性与结构之间的关系.结果表明,前线分子轨道对活性影响显著,ΔE(LUMO-HOMO)越低,分子的抗肿瘤活性越强.由此得到的抗肿瘤活性大小为,5-硫代吴茱萸碱的抗肿瘤活性是最强的,吴茱萸碱次之,5-亚甲基吴茱萸碱的抗肿瘤活性最弱,计算结果与实验结果十分吻合.%In order to study the relationship between the structure and antitumor activity of evodiamine and its derivatives, the density functional theory ( DFT) B3LYP method with 6-311++G?? basis set was used to optimize the structure of evodiamine, 5-thioxoevodiamine and 5-( Methylene) evodiamine. The properties of evodiamine and its derivatives were discussed in detail based on the molecular struc-ture, NBO charges and the energies of the frontier molecule orbitals. The results showed that the fron-tier molecule orbitals were important for antitumor activity, and the lower energy ofΔE(LUMO-HOMO) resul-ted in the stronger antitumor activity of the compounds. According to the calculated results, the antitu-mor activity of 5-thioxoevodiamine was the strongest, evodiamine was the medium and 5-( methylene) evodiamine was the weakest, which were consistent with the experimental results.
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