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Schrodinger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 Schrdinger 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.

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