运用Metadrug软件预测小柴胡汤化学成分的分子靶标

Potential targets and molecular mechanisms of "Xiaochaihu Decoction" by Metadrug software

目的运用Metadrug软件对小柴胡汤38种主要化学成分的靶标和分子作用机制进行预测。方法选取小柴胡汤中甘草酸、黄芩苷、柴胡皂苷A、人参皂苷Re等38种化学成分,采用CambridgeSoft公司ChemDraw V10.0完成分子构建,并导入Metadrug软件,在GeneGo Pathway Maps和GeneGo Disease Biomarker Networks模块中进行靶标预测和分析。结果 38种化学成分中有21种被发现有预测靶标,这些靶标参与机体不同的生理过程,主要包括体内代谢过程、炎症过程、细胞增殖凋亡过程、情感过程、内分泌过程、物质转运过程、解毒过程等,这对探究小柴胡汤的分子作用机制十分关键。结论本研究结果可为小柴胡汤的后续研究提供有用的线索,促进小柴胡汤效用的机制研究。

Objective To make in silico prediction of the molecular targets of 38 main compounds in ＂Xiaochaihu Decoction＂ by Metadrug software package.Methods Based on the chemical structure of those compounds,target identification and enrichment analysis were conducted to determine the target proteins and possible mechanisms of those compounds.Results Twenty-one compounds were found to have predicted targets.These predicted targets were involved in many different physiological activities of human body.Seventeen compounds did not have predicted targets.The results were crucial to the understanding of mechanism of ＂Xiaochaihu Decoction＂.Conclusion The result provides useful information for further research and is helpful for understanding the molecular mechanism of ＂Xiaochaihu Decoction＂.