基于网络药理学的藏药红景天功效关联性质量标志物预测分析

Predictive analysis of traditional efficacy correlated Q-Marker of Tibetan medicine Rhodiola crenulatabased on network pharmacology

目的基于中药质量标志物(quality marker,Q-Marker)核心理论,结合文献研究与网络药理学分析,预测藏药红景天传统功效关联性Q-Marker。方法通过文献整理、TCMID数据库收集构建红景天化学成分库,利用FAFDrugs4网站计算各成分吸收、分布、代谢、排泄和毒理性(ADMET)属性,筛选得到类药性化合物;采用BATMAN-TCM平台预测并收集红景天类药性化合物靶点,将靶点导入DAVID数据库和CTD平台富集分析得到红景天作用组织和疾病;根据Q-Marker定义,结合红景天类药性化合物与传统功效主治的关联性,分析红景天潜在的Q-Marker。结果红景天中67个类药性化合物共作用407个靶点;主要靶向作用于肝、肺、肾、心、脑等组织,涉及癌症、高血压、脑缺血、心肌缺血、动脉粥样硬化、心衰、哮喘等1060种疾病;结合《晶珠本草》1986年版等典籍记载藏药红景天“归肺心经,清肺热,治脉病”的传统功效主治与现代文献研究,揭示了类药性成分没食子酸乙酯、没食子酸、红景天苷、草质素、咖啡酸、儿茶素、原儿茶酸、香草酸等可作为红景天传统功效关联性Q-Marker。结论以Q-Marker“有效性”为核心要素,辅以其他原则分析,有效预测了红景天功效关联性Q-Marker。建议后期可开展功效相关药理学及病理状态下药动学等研究,进一步确定其Q-Marker,为制定全面科学的红景天质量控制标准提供参考。

Objective To analyze the Q-Marker of Tibetan medicine Rhodiola crenulatathat correlated with traditional efficacy combining network pharmacology and document research based on core theoryof TCM Q-Marker.Methods Compounds database of R.crenulatawas constructed through literature research and TCMID database.ADMET attributes of each component were calculated by FAFDrugs4 website,and drug-like compounds with similar physical and chemical properties were screened.The target of drug-like compounds of R.crenulatawas predicted by BATMAN-TCM platform.Then these targets were imported into DAVID database to obtain tissue distribution.Target-related diseases were analyzed online by CTD platform.According to the definition of Q-Marker,the potential Q-Marker of R.crenulatawas analyzed in combination with the relationship between drug-like compounds and traditional efficacy.Results A total of 67 drug-like compounds ofR.crenulataacted on 407 targets,mainly targeting tissues including liver,lung,kidney,heart and brain,involving 1060 diseases including cancer,hypertension,brain ischemia,myocardial ischemia,atherosclerosis,heart failure and asthma.Combination with the traditionaleffect theory of“clearing lung heat,treating pulse disease”and meridian tropism in lung and heart,recorded in 1986 edition of“Jingzhu Materia Medica”,the main involving effective ingredients ethyl gallate,gallic acid,salidroside,herbacetin,caffeic acid,catechin,protocatechuic acid,vanillic acid can be used as candidates for R.crenulataQ-Marker.Conclusion Potential Q-Marker of R.crenulatacould be effectively predicted by taking“effectiveness”as the core element and supplemented by analysis of other principles of Q-Marker.Further studies on efficacy related pharmacology and pharmacokinetics can be carried out for confirmingits Q-Marker,and provide a basis for the formulation of scientific quality control standards.