摘要
运用密度泛函理论(DFT)B3LYP方法,以6-311++G^**为基组对钩藤碱和异钩藤碱分子进行量子化学计算,从分子的几何构型、NBO电荷、前线分子轨道及轨道能级等方面分析钩藤碱和异钩藤碱的降压活性与分子结构之间的关系。前线分子轨道对其降压活性影响显著,ΔE(LUMO-HOMO)越小,化合物的降压活性越强。由ΔE(LUMO-HOMO)可以预测,异钩藤碱的降压活性优于钩藤碱,理论计算与实验结果一致。
We performed the quantum chemical calculations for rhynchophylline and isorhynchophylline by the density functional theory(DFT)B3LYP method with 6-311++G^**basis set,and investigated the relationship between the antihypertensive activity and the molecular structure of rhynchophylline and isorhynchophylline in detail on the basis of their molecular structures,NBO charges,frontier molecular orbitals,and orbital energy levels.The frontier molecule orbitals have a significant effect on the antihypertensive activity.The lower theΔE(LUMO-HOMO)is,the stronger the antihypertensive activity of the compounds will be.According to the calculated results ofΔE(LUMO-HOMO),the antihypertensive activity of isorhynchophylline is stronger than that of rhynchophylline,which is in good accordance with the experimental results.
作者
刘靖丽
常星
王钰莹
徐学学
赵雯雯
王若冰
LIU Jingli;CHANG Xing;WANG Yuying;XU Xuexue;ZHAO Wenwen;WANG Ruobing(College of Pharmacy,Shaanxi University of Chinese Medicine,Xianyang 712046,China)
出处
《化学与生物工程》
CAS
2020年第7期21-24,共4页
Chemistry & Bioengineering
基金
陕西省教育厅项目(17JK0199)
陕西中医药大学重点培育项目(2016PY17)
陕西省高校科协青年人才托举计划项目(20160228)。
关键词
钩藤碱
异钩藤碱
降压活性
密度泛函理论(DFT)
rhynchophylline
isorhynchophylline
antihypertensive activity
density functional theory(DFT)
