栀子和地黄环烯醚萜类成分抗炎作用的虚拟评价  

Virtual evaluation on anti-inflammatory activity of iridoids from cape jasmine fruit and adhesive rehmannia root

作　　者：邢洁[1,2] 徐为人[2] 刘鹏[2] 刘冰妮[2] 符海霞[1,2] 刘巍[2] 王玉丽[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6期930-935,共6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：目的研究理论评价方法的合理性,对栀子和地黄内所含的环烯醚萜类化合物的抗炎作用可能机制进行虚拟评价。方法选择炎症相关的39个受体晶体结构,利用Schrdinger软件计算小分子、受体活性位点的描述指标和对接结果,考察对接得分中的非特异成分。结果配体的非特异得分与其分子特征描述符存在明显的相关性,主要包括chilv_C、PEOE_VSA-5、SlogP_VSA3、SlogP_VSA5 4个指标。分子经过评价后发现代号为M7、M9、M11的环烯醚萜类化合物与抗炎类受体双特异性促分裂原活化蛋白激酶的结合较好。结论阐明了分子特征描述符与非特异性得分的相关性模型,提出了选择性作用的分级评价标准,揭示了部分环烯醚萜类成分可能的机制。Objective To improve the theoretical evaluation method and elucidate the anti-inflammatory mechanisms of iridoids from adhesive rehmannia root and cape jasmine fruit. Methods Thirty-nine crystal structures of proteins related inflammation were used as the receptors for calculation. The descriptors for active site of receptors and molecules were calculated by Schrodinger software package. The docking calculation was carried out with Glide standard method and score. Results The no-specific score of ligand obviously correlated with molecular descriptors, including chilv _C, PEOE _ VES-5, SlogP_ VSA3, and SlogP _ VSA5. After virtual evaluation, M7, M9, and M11 of iridoids were found to have a potential binding ability with dual specificity mitogen-activated protein kinase kinase. Conclusion The no-specific score could be predicted with the related model of molecular descriptors. With the improved grading standards, the possible anti-inflammatory mechanism of iridoids could be discovered.

关 键 词：栀子 地黄 环烯醚萜类 抗炎作用 虚拟评价 非特异性评分 

分 类 号：R285.5[医药卫生—中药学]