Qu Minye, Tao Wenhua, Ma Jian
Department of Traditional Chinese Medicine, First Clinical Medical College, Jiangsu University, Zhenjiang, China.
Department of Warm Disease, Basic Medical College, Nanjing University of Chinese Medicine, Nanjing, China.
Evid Based Complement Alternat Med. 2022 Jul 9;2022:1323744. doi: 10.1155/2022/1323744. eCollection 2022.
To explore the potential mechanisms of Yupingfeng Powder (YPFP) in the treatment of allergic diseases by using network pharmacology and molecular docking technology.
The active components and targets of YPFP were screened by the TCMSP database. The targets associated with atopic dermatitis, asthma, allergic rhinitis, and food allergy were obtained from GeneCards and OMIM databases, respectively. The intersection of the above disease-related targets was identified as allergy-related targets. Then, allergy-related targets and YPFP-related targets were crossed to obtain the potential targets of YPFP for allergy treatment. A protein-protein-interaction (PPI) network and a drug-target-disease topology network were constructed to screen hub targets and key ingredients. Next, GO and KEGG pathway enrichment analyses were performed separately on the potential targets and hub targets to identify the biological processes and signaling pathways involved. Finally, molecular docking was conducted to verify the binding affinity between key ingredients and hub targets.
In this study, 45 active ingredients were identified from YPFP, and 48 allergy-related targets were predicted by network pharmacology. IL6, TNF, IL1B, PTGS2, CXCL8, JUN, CCL2, IL10, IFNG, and IL4 were screened as hub targets by the PPI network. However, quercetin, kaempferol, wogonin, formononetin, and 7-O-methylisomucronulatol were identified as key ingredients by the drug-target-disease topological network. GO and KEGG pathway enrichment analysis indicated that the therapeutic effect of YPFP on allergy involved multiple biological processes and signaling pathways, including positive regulation of fever generation, positive regulation of neuroinflammatory response, vascular endothelial growth factor production, negative regulation of cytokine production involved in immune response, positive regulation of mononuclear cell migration, type 2 immune response, and negative regulation of lipid storage. Molecular docking verified that all the key ingredients had good binding affinity with hub targets.
This study revealed the key ingredients, hub targets, and potential mechanisms of YPFP antiallergy, and these data can provide some theoretical basis for subsequent allergy treatment and drug development.
运用网络药理学和分子对接技术探讨玉屏风散（YPFP）治疗过敏性疾病的潜在机制。
通过中药系统药理学数据库与分析平台（TCMSP）筛选YPFP的活性成分和靶点。分别从基因卡片（GeneCards）和在线人类孟德尔遗传数据库（OMIM）获取与特应性皮炎、哮喘、过敏性鼻炎和食物过敏相关的靶点。将上述疾病相关靶点的交集确定为过敏相关靶点。然后，对过敏相关靶点和YPFP相关靶点进行交叉，以获得YPFP治疗过敏的潜在靶点。构建蛋白质-蛋白质相互作用（PPI）网络和药物-靶点-疾病拓扑网络，以筛选枢纽靶点和关键成分。接下来，分别对潜在靶点和枢纽靶点进行基因本体（GO）和京都基因与基因组百科全书（KEGG）通路富集分析，以确定所涉及的生物学过程和信号通路。最后，进行分子对接以验证关键成分与枢纽靶点之间的结合亲和力。
本研究从YPFP中鉴定出45种活性成分，通过网络药理学预测出48个过敏相关靶点。PPI网络筛选出白细胞介素6（IL6）、肿瘤坏死因子（TNF）、白细胞介素1β（IL1B）、环氧化酶2（PTGS2）、趋化因子配体8（CXCL8）、原癌基因蛋白（JUN）、趋化因子配体2（CCL2）、白细胞介素10（IL10）、干扰素γ（IFNG）和白细胞介素4（IL4）作为枢纽靶点。然而，药物-靶点-疾病拓扑网络确定槲皮素、山奈酚、汉黄芩素、芒柄花素和7-O-甲基异鼠李素为关键成分。GO和KEGG通路富集分析表明，YPFP对过敏的治疗作用涉及多个生物学过程和信号通路，包括发热产生的正调控、神经炎症反应的正调控、血管内皮生长因子的产生、免疫反应中细胞因子产生的负调控、单核细胞迁移的正调控、2型免疫反应以及脂质储存的负调控。分子对接验证了所有关键成分与枢纽靶点均具有良好的结合亲和力。
本研究揭示了YPFP抗过敏的关键成分、枢纽靶点和潜在机制，这些数据可为后续的过敏治疗和药物研发提供一定的理论依据。
