栀子环烯醚萜类成分活性作用的虚拟评价

目的 利用理论对接方法 对栀子中环烯醚萜类成分的可能活性进行虚拟评价.方法 选取6个栀子环烯醚萜类成分,收集现有常见靶标的晶体结构,利用Schrodinger软件进行计算,以分级标准评价选择性.结果 环烯醚萜类的选择性靶标涉及癌症、炎症、肺结核、阿尔茨海默痴、痴呆、糖尿病、哮喘、慢性阻塞性肺疾病、心衰、高血压、自身免疫疾病、抑郁症、疟疾等疾病.糖基对于环烯醚萜类的作用具有重要影响,饱和五元环对于提高选择性具有较人意义.结论 虚拟评价发现的环烯醚萜苷的活性作用与报道的实验结果 吻合较好,表明该技术具有较大的实用性,本研究为利用理论手段研究中药的作用机制进行了有益的尝试.

Virtual evaluation on activities of iridoids from cape jasmine fruit

Objective To elucidate potential activities of iridoids from cape jasmine fruit by theoretical docking calculation.Methods Six iridoids from cape jasmine fruit were selected as ligands.The crystalline structures of targets related to common diseases were used as the receptors for calculation.The calculations were conducted with Schrdinger software package.The grading standard of selectivity was developed according to G-score between ligands and receptors.Results Selective targets of iridoids were related to cancer,inflammatory diseases, tuberculosis,Alzheimer's disease,dementia,diabetes mellitus,asthma,chronic obstructive pulmonary disease,heart failure,hypertension,autoim-mune diseases,depression,malaria,and so on.The glucosyl group had a significant influence to the activities of iridoids,and saturated five-ring was effective to improve the selectivity.Conclusion The effects of iridoids on diseases founded through virtual evaluation accor-ded greatly with those reported in the experiment and clinic.It means that the virtual evaluation is of value in practice.The study is a mea-ningful attempt to deal with the comprehensive actions of Chinese materis medica in a theoretical way.