苦参碱类化合物的密度泛函计算与抗乙型肝炎病毒活性分析

摘要

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.%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.