摘要
目的:利用网络药理学和分子对接对川楝子中的活性成分及相关靶点进行预测,探讨川楝子中的活性成分对肝毒性(脂肪肝)的影响,同时考查川楝子醋制的最佳炮制工艺.方法:通过联合运用TCMSP等多个数据库,对川楝子的活性化合物及作用靶点进行检索,利用IPA软件对潜在靶点进行核心分析及分子对接验证,探讨其活性成分对肝毒性特别是脂肪肝的影响;同时通过单因素考察探究川楝子的最佳炮制工艺.结果:从川楝子中筛选得到活性成分35个,相关作用靶点209个.IPA核心分析显示川楝子中的主要活性成分,如川楝素、槲皮素、大豆黄素、异槲皮素、硬脂酸、甘露醇、山柰酚、香草醛、芦丁可通过作用于EIF2AK2、STAT1、STAT2、IRF9、TP53、DCK等主要靶点对脂肪肝进行调控;分子对接结果进一步验证了川楝子中所筛选的9个核心成分与12个核心靶点的相互作用关系;单因素试验的结果表明,过3目筛的川楝子细粉在加醋量为12 mL,闷润时间为2h,烘干温度为140℃的条件下川楝素含量最低,为0.39 mg/mL.结论:川楝子中的主要活性成分对脂肪肝具有调控作用且以川楝素含量作为其中一项指标,通过单因素试验可以为川楝子炮制工艺的优化提供科学依据.
Abstract
Objective:Network pharmacology and molecular butt joint were used to predict the active components and related targets in Toosendan Fructus,to investigate the effect of the active components in Toosendan Fructus on hepatotoxicity(fatty liver),and to explore the best processing technology for the vinegar of Toosendan Fructus.Methods:The active compounds and targets of Toosendan Fructus were searched by using TCMSP and other databases,and IPA software was used to conduct core analysis and molecular butt verification of potential targets,and explore the effect of its active components on hepatotoxicity,especially fatty liver.At the same time,the optimum processing technology of Toosendan Fructus was investigated by single factor study.Results:Thirty-five active components and 209 related targets were obtained from Toosendan Fructus.IPA core analysis showed that the main active components,such as,toosendanin,quercetin,daidzein,isoquercetin,stearic acid,mannitol,kaempferol,vanillin and rutin,could regulate fatty liver by acting on EIF2AK2,STAT1,STAT2,IRF9,TP53 and DCK;The molecular docking results further verified the interaction between 9 core components and 12 core targets.The results of single factor test showed that the content of Toosendan Fructus was the lowest,which was 0.39 mg/mL,under the conditions of adding 12 mL vinegar,drying time 2 h,and drying temperature 140 ℃.Conclusion:The main active components of toosendan could regulate fatty liver and the single factor test could provide scientific basis for the optimization of processing technology of Toosendan Fructus.
基金项目
内蒙古自治区科技成果转化项目(2020GG0117)
内蒙古自治区卫生健康委医疗卫生科技计划(202201185)
内蒙古医科大学面上项目(YKD2021MS002)
国家科技期刊平台
NSTL
万方数据