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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Schrdinger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 study the rationality of the theoretical evaluation method and evaluate the possible mechanism of anti-inflammatory effects of Iridoid compounds contained in Gardenia jasminoides and Radix Rehmanniae. Methods The crystal structures of 39 receptors related to inflammation were selected. Schroedinger software was used to calculate the description and docking results of small molecules and receptor active sites. The non-specific components in the docking scores were investigated. Results There was a significant correlation between the non-specific score of the ligand and its molecular feature descriptors, including four indicators of chilv_C, PEOE_VSA-5, SlogP_VSA3, and SlogP_VSA5. After the evaluation of the molecule, the glycidyl compounds of M7, M9, and M11 are better in binding to the anti-inflammatory receptor bispecific mitogen-activated protein kinase. Conclusions The model for the correlation between molecular descriptors and non-specificity scores was elucidated, and a hierarchy of evaluation criteria for selective action was proposed, revealing possible mechanisms for some iridoids.