栀子环烯醚萜类成分活性作用的虚拟评价  

Virtual evaluation on activities of iridoids from cape jasmine fruit

作　　者：符海霞[1,2] 刘鹏[2] 王玉丽[2] 邢洁[1,2] 刘冰妮[2] 徐为人[2] 汤立达[3] 

机构地区：[1]天津医科大学基础医学院,天津300070 [2]天津药物研究院天津市新药设计与发现重点实验室,天津300193 [3]天津药物研究院天津药代动力学与药效动力学省部共建国家重点实验室,天津300193

出　　处：《中草药》2009年第5期767-771,共5页Chinese Traditional and Herbal Drugs

基　　金：科技部支撑项目(2007BAI41B01);天津市支撑项目(07ZCKFSH00300)

摘　　要：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Schro¨dinger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大意义。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。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 Schrodinger 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, autoimmune 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 accorded greatly with those reported in the experiment and clinic. It means that the virtual evaluation is of value in practice. The study is a meaningful attempt to deal with the comprehensive actions of Chinese materis medica in a theoretical way.

关 键 词：栀子 环烯醚萜类 虚拟坪价 

分 类 号：R285.5[医药卫生—中药学]