基于网络药理学和分子对接预测抗IBV感染的潜在药物及体外验证

doi:10.11843/j.issn.0366-6964.2025.12.041

摘要/Abstract

摘要： 旨在利用网络药理学探讨玉屏风口服液、麻杏石甘口服液和双黄连口服液联合应用防治禽呼吸道疾病的作用机制，通过分子对接技术筛选潜在抗IBV感染的活性成分，并验证木犀草素的抗病毒活性。在TCMSP和Uniprot数据库检索3种中药复方的入血成分和潜在作用靶点。在DrugBank, GeneCards, OMIM和PharmGkb数据库搜索疾病(呼吸道感染)的相关靶点。利用DAVID数据库对核心靶点进行GO富集和KEGG通路注释分析。利用PDBQT和AutoDock vina软件将主要活性成分与IBV-nsp9、S1及主要蛋白酶(M^pro)进行对接，细胞试验验证木犀草素的抗IBV活性。结果发现，三种中药复方中的活性成分黄芩素、连翘脂素、木犀草素、刺芒柄花素、山奈酚和槲皮素等活性成分可能通过FN1、IL-6、PTGS2等关键靶点发挥治疗禽呼吸道感染的作用。分子对接结果显示连翘脂素、山奈酚、甘草酸、木犀草素、槲皮素和异牡荆素均与IBV-nsp9、S1及M^pro具有较高的结合活性，通过细胞试验证实木犀草素能够抑制IBV在细胞中的复制和病毒空斑形成数量。本研究初步揭示了3种中药复方联合治疗禽呼吸道感染的基本药理作用机制，证实了木犀草素的体外抗IBV活性。

关键词: 网络药理学, 分子对接, 禽呼吸道感染, 抗病毒, 木犀草素

Abstract: The aim of this study is exploring the mechanism of Yupingfeng oral liquid combined Maxingshigan oral liquid and Shuanghuanglian oral liquid to treat avian respiratory tract infection via network pharmacology, and screen potential anti-IBV drugs by molecular docking technique, as well verifying the anti-IBV activity of Luteolin. The blood entry components and potential targets in three traditional Chinese medicine compounds were retrieved in TCMSP and Uniprot database. The related targets of diseases (respiratory tract infection) were discovered in DrugBank, GeneCards, OMIM and PharmGkb databases, the DAVID database was used to analyze the GO enrichment and KEGG pathway annotation. Then, the key compounds were docked with IBV-nsp9, S1 and main proteases (M^pro) by PDBQT and AutoDock vina software. The anti-IBV activity of Luteolin was validated in Vero cell. The result exhibited that Baicalein, Phillygenin, Luteolin, Formononetin, Kaempferol and Quercetin in three traditional Chinese medicine prescriptions might play a role in the treatment of avian respiratory tract infection through key targets such as FN1, IL6 and PTGS2. Molecular docking result indicated that Phillygenin, Kaempferol, Glycyrrhizin, Luteolin, Quercetin and Isovitexin showed the strongest binding ability with IBV-nsp9, S1 and M^pro. The effect of Luteolin inhibiting IBV replication and the number of viral plaques were verified in Vero cell. The study preliminarily revealed the basic pharmacological effects mechanism of three kinds of traditional Chinese medicine combinations in the treatment of avian respiratory tract infection, and confirmed the anti-IBV effect of Luteolin in vitro.

Key words: network pharmacology, molecular docking, avian respiratory tract infection, antivirus, Letuolin

中图分类号:

S853.74

冯海鹏, 张康, 张景艳, 路晓荣, 李建喜. 基于网络药理学和分子对接预测抗IBV感染的潜在药物及体外验证[J]. 畜牧兽医学报, 2025, 56(12): 6397-6410.

FENG Haipeng, ZHANG Kang, ZHANG Jingyan, LU Xiaorong, LI Jianxi. The Potential Drugs Screening against IBV Infection based on Network Pharmacology and Molecular Docking and Validation in vitro[J]. Acta Veterinaria et Zootechnica Sinica, 2025, 56(12): 6397-6410.

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