新型黄杨属生物碱衍生物结构与性能的研究

Prediction of Structure and Properties for New Buxus Alkaloid Derivatives Based on the Density Functional Theory

摘要: 近年来研究表明黄杨属植物中分离出的新生物碱成分具有多种药理活性，该类成分越来越受到关注。前期从节肢动物蝼蛄中分离得到不同于植物黄杨生物碱的四种新的N-乙酰基黄杨生物碱衍生物。本文以Gaussian软件为平台，运用密度泛函的计算方法，研究了从上述昆虫源获得的四种新的N-乙酰基黄杨生物碱衍生物与三种植物黄杨生物碱模板分子的结构和活性不同之处。结果表明该类新的N-乙酰基黄杨生物碱在结构上的差异导致化学键长，电荷值，稳定化能值等均不同于植物源的黄杨生物碱衍生物，揭示其可能具有不同的生物活性和特殊的构效关系规律。

Abstract: Recent studies have shown that the new buxus alkaloids isolated from poplars have many pharmacological activities, and these components are getting more and more attention. In the early, four new n-acetylated buxus alkaloids derivatives were obtained from the separation of arthropods mole cricket. In this paper, the Gaussian software was used with the density functional theory, the differences between the structure and activity of the four new n-acetyl salicylic alkaloids derived from the separation of talus gryllotalus from arthropods and three alkaloid template molecules of three species of plants were studied. The results indicated that the chemical bond length, charge and stabilization energy of these new n-acetylated buxus alkaloids were different from those of buxus alkaloids of plants due to their structural differences. It needs further study and discussion to reveal the different biological activities or special structure-activity relationship rules that may have.