Coptidis Rhizoma(Chinese:Huanglian)and Phellodendri Chinensis Cortex(Chinese:Huangbo)are widely used Traditional Chinese Medicine,and often used in combination because of their similar pharmacological effects in clini...Coptidis Rhizoma(Chinese:Huanglian)and Phellodendri Chinensis Cortex(Chinese:Huangbo)are widely used Traditional Chinese Medicine,and often used in combination because of their similar pharmacological effects in clinical practice.However,the quality control methods of the two drugs are different and complicated,which is time consuming and laborious in practical application.In this paper,rapid and simultaneous determination of moisture and berberine in Coptidis Rhizoma(CR)and Phellodendri Chinensis Cortex(PC)was realized by near-infrared spectroscopy(NIRs)combined with global models.Competitive adaptive reweighted sampling(CARS)and successive projection algorithm(SPA)method were applied for variable selection.Principal component analysis(PCA)and partial least squares regression method(PLSR)were applied for qualitative and quantitative analysis,respectively.The characteristic variables of berberine showed similarity and consistency in distribution,providing basis for the global models.For moisture content,the global model had relative standard error of prediction set(RSEP)value of 3.04%and 2.53%for CR and PC,respectively.For berberine content,the global model had RSEP value of 5.41%and 3.97%for CR and PC,respectively.These results indicated the global models based on CARS-PLS method achieved satisfactory prediction for moisture and berberine content,improving the determination e±ciency.Furthermore,the greater range and larger number of samples enhanced the reliance of the global model.The NIRs combined with global models could be a powerful tool for quality control of CR and PC.展开更多
目的:利用网络药理学方法和分子对接技术,分析“黄连-黄芩-黄柏”(简称“三黄”)治疗细菌性痢疾的潜在活性成分和作用机制,为后续的新药开发研究提供依据。方法:利用中药系统药理学平台(Traditional Chinese Medicine Systems Pharmacol...目的:利用网络药理学方法和分子对接技术,分析“黄连-黄芩-黄柏”(简称“三黄”)治疗细菌性痢疾的潜在活性成分和作用机制,为后续的新药开发研究提供依据。方法:利用中药系统药理学平台(Traditional Chinese Medicine Systems Pharmacology Database,TCMSP)获取“三黄”的活性化合物及其潜在作用靶点,再从GeneCards、CTD、TTD和drugbank等数据库获取细菌性痢疾的疾病靶点,然后确定“三黄”治疗细菌性痢疾的潜在作用靶点,随后进行蛋白质-蛋白质相互作用(protein-protein interaction,PPI)分析,以筛选出核心靶点,进而通过GO功能分析和KEGG通路富集分析筛选“三黄”治疗细菌性痢疾的生物过程和相关通路,最后通过分子对接处理分析受体与配体间的亲和力。结果:借助TCMSP,共从“三黄”中筛选出87个关键活性成分,而其对应的作用靶点有228个,而在相关数据库中获取到细菌性痢疾的疾病靶点共313个,通过比较分析得到交集靶点34个;通过PPI分析,又从34个交集靶点中筛选得到14个核心靶点;通过KEGG通路富集分析发现,有14条治疗细菌性痢疾的重要信号通路;利用Cytoscape软件,根据34个交集靶点和14条重要信号通路,筛选得到度值最大的前5个活性成分依次为槲皮素、汉黄芩素、黄芩素、β-谷甾醇、异延胡索单酚碱;而分子对接结果显示,肿瘤坏死因子(TNF)、白介素-6(IL-6)和环氧合酶2(PTGS2)与槲皮素、汉黄芩素、黄芩素、β-谷甾醇、异延胡索单酚碱具有较好的亲和力(结合能<-5 kJ/mol)。结论:槲皮素、汉黄芩素、黄芩素、β-谷甾醇、异延胡索单酚碱可能是“三黄”治疗细菌性痢疾的主要潜在活性成分,而TNF、IL-6和PTGS2可能是其主要作用靶点。展开更多
基金supported by National Major Scientic and Technological Special Project for"Signicant New Drugs Development"(2018ZX09201010).
文摘Coptidis Rhizoma(Chinese:Huanglian)and Phellodendri Chinensis Cortex(Chinese:Huangbo)are widely used Traditional Chinese Medicine,and often used in combination because of their similar pharmacological effects in clinical practice.However,the quality control methods of the two drugs are different and complicated,which is time consuming and laborious in practical application.In this paper,rapid and simultaneous determination of moisture and berberine in Coptidis Rhizoma(CR)and Phellodendri Chinensis Cortex(PC)was realized by near-infrared spectroscopy(NIRs)combined with global models.Competitive adaptive reweighted sampling(CARS)and successive projection algorithm(SPA)method were applied for variable selection.Principal component analysis(PCA)and partial least squares regression method(PLSR)were applied for qualitative and quantitative analysis,respectively.The characteristic variables of berberine showed similarity and consistency in distribution,providing basis for the global models.For moisture content,the global model had relative standard error of prediction set(RSEP)value of 3.04%and 2.53%for CR and PC,respectively.For berberine content,the global model had RSEP value of 5.41%and 3.97%for CR and PC,respectively.These results indicated the global models based on CARS-PLS method achieved satisfactory prediction for moisture and berberine content,improving the determination e±ciency.Furthermore,the greater range and larger number of samples enhanced the reliance of the global model.The NIRs combined with global models could be a powerful tool for quality control of CR and PC.
文摘目的:利用网络药理学方法和分子对接技术,分析“黄连-黄芩-黄柏”(简称“三黄”)治疗细菌性痢疾的潜在活性成分和作用机制,为后续的新药开发研究提供依据。方法:利用中药系统药理学平台(Traditional Chinese Medicine Systems Pharmacology Database,TCMSP)获取“三黄”的活性化合物及其潜在作用靶点,再从GeneCards、CTD、TTD和drugbank等数据库获取细菌性痢疾的疾病靶点,然后确定“三黄”治疗细菌性痢疾的潜在作用靶点,随后进行蛋白质-蛋白质相互作用(protein-protein interaction,PPI)分析,以筛选出核心靶点,进而通过GO功能分析和KEGG通路富集分析筛选“三黄”治疗细菌性痢疾的生物过程和相关通路,最后通过分子对接处理分析受体与配体间的亲和力。结果:借助TCMSP,共从“三黄”中筛选出87个关键活性成分,而其对应的作用靶点有228个,而在相关数据库中获取到细菌性痢疾的疾病靶点共313个,通过比较分析得到交集靶点34个;通过PPI分析,又从34个交集靶点中筛选得到14个核心靶点;通过KEGG通路富集分析发现,有14条治疗细菌性痢疾的重要信号通路;利用Cytoscape软件,根据34个交集靶点和14条重要信号通路,筛选得到度值最大的前5个活性成分依次为槲皮素、汉黄芩素、黄芩素、β-谷甾醇、异延胡索单酚碱;而分子对接结果显示,肿瘤坏死因子(TNF)、白介素-6(IL-6)和环氧合酶2(PTGS2)与槲皮素、汉黄芩素、黄芩素、β-谷甾醇、异延胡索单酚碱具有较好的亲和力(结合能<-5 kJ/mol)。结论:槲皮素、汉黄芩素、黄芩素、β-谷甾醇、异延胡索单酚碱可能是“三黄”治疗细菌性痢疾的主要潜在活性成分,而TNF、IL-6和PTGS2可能是其主要作用靶点。
