摘要
目的用量子化学密度泛函方法(DFT)对10种苦参碱类化合物的结构进行理论计算,并对其抗乙型肝炎病毒(HBV)活性进行分析。方法首先利用密度泛函方法B3LYP对10种苦参碱类生物碱的电子结构进行优化,然后根据计算结果分析该类化合物的分子结构与其抗HBV活性的构效关系,并应用启发式算法(HM)建立结构-活性关系模型。结果得到一个较好的构效关系模型:IR=-0.155-0.023 MSA+0.078 Sxy(r=0.82,q=0.72)。结论分子的偶极矩、分子表面积、酰胺键的稳定性以及13位C原子上的净电荷是影响苦参碱类化合物抗HBV活性的重要因素。
Objective To make a theoretical calculation on the structure of 10 kinds of matrine type alkaloid compounds by using the quantum chemistry density functional methods （DFT） , and to analyze their anti-HBV activity. Methods The geometric and electronic structures of matrine typed alkaloids were optimized by DFT （B3LYP） method first,then the relationship of the matrines molecular structures and their anti-HBV activity was analyzed based on the theoretical calculation,and the structure-activity relationship model was established by heuristic method （HM）. Results A preferable QSAR equation was obtained： IR=-0. 155-0. 023 MSA＋0. 078 Sxy （R=0.82,q=0.72）. Conclusion Dipole,molecular surface area,stability of acid amide bond and Q C13 are important factors affecting the anti-HBV activity of matrine type alkaloid compounds.
出处
《医药导报》
CAS
2011年第6期724-728,共5页
Herald of Medicine
关键词
苦参碱
病毒
肝炎
乙型
构效关系
密度泛函方法
启发式算法
Matrine
Hepatitis B virus
Quantitative structure-activity relationship（QSAR）
Density functional theory
Heuristic method
