摘要
目的:探究当归四逆加吴茱萸生姜汤调节雷诺病的系统药理学机制,筛选先导化合物。方法:基于中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacology, TCMSP)和Cytoscape 3.6分析软件,构建当归四逆加吴茱萸生姜汤的“中药-成分-靶点”调控网络,对本方调节靶点进行通路富集分析,综合使用系统药理学和计算机辅助药物设计的方法,筛选本方的潜在活性成分。结果:本方初步筛选出696个化合物成分,获得401个特异性靶点,形成“化合物-靶点”5 446调控对。本方调节靶点基因本体(gene ontology, GO)富集通路包括氨基酸结合、G蛋白偶联受体活性等生物学过程及线粒体基质、线粒体等细胞组分相关,受预激抑制、谷胱甘肽代谢过程、抑制性突触后电位等分子功能影响;京都基因与基因组百科全书(kyoto encyclopedia of genes and genomes, KEGG)富集包括HIF-1信号通路、cAMP信号通路、IL-17信号通路等。分子对接和药效团筛选得出化合物(-)-Medicocarpin具有较好的潜在治疗作用。结论:当归四逆加吴茱萸生姜汤可能通过调节HIF-1信号通路、cAMP信号通路、IL-17信号通路等改善雷诺病;甘草中的(-)-Medicocarpi、Yinyanghuo D与吴茱萸中的Goshuyuamide II等可以作为治疗雷诺病的潜在有效成分。
Objective: To explore the systemic pharmacological mechanism of Chinese Angelica Frigid Extremities Decoction Combined with Evodia and Rhizoma Zingiveris Recens Decoction in regulating Raynaud′s disease and screen the lead compounds.Methods: Based on the Traditional Chinese Medicine Systems Pharmacology(TCMSP) and the Raynaud′s 3.6 analysis software, the regulatory network of "Chinese medicinal-component-target" of Chinese Angelica Frigid Extremities Decoction Combined with Evodia and Rhizoma Zingiveris Recens Decoction was constructed.The pathway enrichment analysis of the regulatory target of this formula was carried out, and the methods of system pharmacology and computer-aided drug design were comprehensively used to screen the potential active components of this formula.Results: From the formula, 696 compound components were initially screened, 401 specific targets were obtained, and 5 446 regulatory pairs of "compound-target" were formed.The gene ontology(GO) enrichment pathway regulated included biological processes such as amino acid binding, G-protein-coupled receptor activity, and cellular components such as mitochondrial matrix and mitochondria, as well as molecular function such as preexcitation inhibition, glutathione metabolism, and inhibitory postsynaptic potential.The Kyoto Encyclopedia of Genes and Genomes(KEGG) enrichment included HIF-1 signaling pathway, cAMP signaling pathway, IL-17 signaling pathway, etc.Molecular docking and pharmacophore screening showed that the compound(-)-Medicocharpin had a good potential therapeutic effect.Conclusion: Chinese Angelica Frigid Extremities Decoction Combined with Evodia and Rhizoma Zingiveris Recens Decoction may improve Raynaud′s disease by regulating HIF-1 signal pathway, cAMP signal pathway and IL-17 signal pathway.(-)-Medicocarpi, and Yinyanghuo D in Gancao(Radix Glycyrrhizae) and Goshuyuamide II in Wuzhuyu(Fructus Evodiae) can be used as potential effective components in the treatment of Raynaud′s disease.
作者
潘中艺
王曦廷
张秀平
倪胜楼
刘旎
傅延龄
PAN Zhong-yi;WANG Xi-ting;ZHANG Xiu-ping;NI Sheng-lou;LIU Ni;FU Yan-ling(Beijing University of Chinese Medicine,Beijing,China,102488;Beijing University of Chinese Medicine Third Affiliated Hospital,Beijing,China,100029)
出处
《河南中医》
2023年第2期176-183,共8页
Henan Traditional Chinese Medicine
关键词
雷诺病
当归四逆加吴茱萸生姜汤
网络药理学
分子对接
《伤寒论》
张仲景
Raynaud′s disease
Chinese Angelica Frigid Extremities Decoction Combined with Evodia and Rhizoma Zingiveris Recens Decoction
network pharmacology
molecular docking
Treatise on Cold Damage Diseases
Zhang Zhong-jing
