中国中药杂志

2021, v.46(20) 5330-5340

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基于网络药理学和分子对接技术探讨黄芩-黄柏药对治疗银屑病的有效成分及作用机制
Exploration of active components and mechanism of Scutellariae Radix-Phellodendri Chinensis Cortex drug pair in treatment of psoriasis based on network pharmacology and molecular docking

马秉智;李栋;王海洋;唐永和;柏冬;赫军;刘晓;
MA Bing-zhi;LI Dong;WANG Hai-yang;TANG Yong-he;BAI Dong;HE Jun;LIU Xiao;Department of Pharmacy, China-Japan Friendship Hospital;Institute of Basic Theory, China Academy of Chinese Medical Sciences;

摘要(Abstract):

运用网络药理学及分子对接技术,探讨黄芩-黄柏药对治疗银屑病的有效成分及作用机制。首先通过检索文献和TCMSP数据库,搜集黄芩、黄柏中的化学成分,利用PharmMapper和UniProt数据库预测药物的作用靶点,通过OMIM、TTD、PharmGkb、DrugBank等数据库检索银屑病相关靶点,再借助Cytoscape软件分别构建"化学成分-作用靶点"网络、"银屑病靶点"网络和"化学成分-银屑病靶点"网络,使用Metascape数据库进行基因功能注释和通路富集分析,最后,利用AutoDock Vina软件将网络中度值较高的化学成分与核心治疗靶点进行分子对接。分析结果显示,网络中含有黄芩苷、汉黄芩苷、小檗碱、黄柏碱等88个化合物和30个靶点,主要涉及中性粒细胞介导的免疫[neutrophil mediated immunity(GO:0002446)]、T细胞激活[T cell activation(GO:0042110)]等免疫学生物过程和细胞色素P450对异种生物的代谢[metabolism of xenobiotics by cytochrome P450(hsa00980)]、细胞凋亡[apoptosis(hsa04210)]、磷脂酰肌醇3激酶(PI3K)/蛋白激酶B(Akt)[PI3K-Akt signaling pathway(hsa04151)]等信号通路。分子对接结果显示,主要活性成分与靶点均能自发结合,其中46个成分与EGFR蛋白对接结合能小于-8 kcal·mol~(-1),蛋白蛋白相互作用(protein-protein interaction, PPI)分析推测表皮生长因子受体(epidermal growth factor receptor, EGFR)蛋白可能是治疗银屑病的关键靶点,黄芩苷、小檗碱等活性成分与EGFR蛋白均具有较高的结合亲和力。该研究初步揭示了黄芩-黄柏药对治疗银屑病的多成分-多靶点-多通路作用机制,为该药对治疗银屑病的机制研究提供理论依据。
This paper aims to explore active components and mechanism of Scutellariae Radix(SR)-Phellodendri Chinensis Cortex(PCC) drug pair in treatment of psoriasis by network pharmacology and molecular docking. Specifically, the chemical components of SR and PCC were retrieved from literature and TCMSP, as well as targets of these components from PharmMapper and UniProt, and the targets related to psoriasis from OMIM, TTD, PharmGkb, and DrugBank. Then the chemical component-medicinal target, protein-protein interaction(PPI), and chemical component-psoriasis target networks were constructed by Cytoscape. Gene ontology(GO) term enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG) pathway enrichment analysis were performed based on Metascape. Finally, molecular docking of the chemical components(high degree) with core therapeutic targets was carried out by AutoDock vina. The results showed 88 compounds of SR and PCC(including baicalin, wogonoside, berberine and phellodendrine) and 30 targets of the pair in the treatment of psoriasis. The 30 targets mainly involved the biological processes such as neutrophil mediated immunity(GO: 0002446) and T cell activation(GO: 0042110), and the signaling pathways such as metabolism of xenobiotics by cytochrome P450(hsa00980), apoptosis(hsa04210), and PI3 K-Akt signaling pathway(hsa04151). The results of molecular docking demonstrated that the main active components can spontaneously bind to the targets and the binding energy of 46 components with epidermal growth factor receptor(EGFR) was less than-8 kcal·mol~(-1). According to the PPI analysis, EGFR may be a key target for the treatment of psoriasis. Active components such as baicalin and berberine had high binding affinity with EGFR. This study preliminarily revealed the multi-component, multi-target and multi-pathway mechanism of SR-PCC drug pair in the treatment of psoriasis, which provided theoretical basis for the research on the mechanism of the drug pair in the treatment of psoriasis.

关键词(KeyWords): 网络药理学;分子对接;黄芩;黄柏;银屑病
network pharmacology;molecular docking;Scutellariae Radix;Phellodendri Chinensis Cortex;psoriasis

Abstract:

Keywords:

基金项目(Foundation): 中国轻工业化妆品重点实验室开放课题基金项目(KLC-2020-YB9)

作者(Author): 马秉智;李栋;王海洋;唐永和;柏冬;赫军;刘晓;
MA Bing-zhi;LI Dong;WANG Hai-yang;TANG Yong-he;BAI Dong;HE Jun;LIU Xiao;Department of Pharmacy, China-Japan Friendship Hospital;Institute of Basic Theory, China Academy of Chinese Medical Sciences;

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