Jiao Yanqi, Shi Chengcheng, Sun Yao
School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen, China.
School of Science/State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology (Shenzhen), Shenzhen, China.
Front Microbiol. 2023 Sep 20;14:1234817. doi: 10.3389/fmicb.2023.1234817. eCollection 2023.
After COVID-19, there was an outbreak of a new infectious disease caused by monkeypox virus. So far, no specific drug has been found to treat it. Xuanbai Chengqi decoction (XBCQD) has shown effects against a variety of viruses in China.
We searched for the active compounds and potential targets for XBCQD from multiple open databases and literature. Monkeypox related targets were searched out from the OMIM and GeneCards databases. After determining the assumed targets of XBCQD for monkeypox treatment, we built the PPI network and used R for GO enrichment and KEGG pathway analysis. The interactions between the active compounds and the hub targets were investigated by molecular docking and molecular dynamics (MD) simulations.
In total, 5 active compounds and 10 hub targets of XBCQD were screened out. GO enrichment and KEGG analysis demonstrated that XBCQD plays a therapeutic role in monkeypox mainly by regulating signaling pathways related to viral infection and inflammatory response. The main active compound estrone binding to target AR was confirmed to be the best therapy choice for monkeypox.
This study systematically explored the interactions between the bioactive compounds of XBCQD and the monkeypox-specific XBCQD targets using network pharmacological methods, bioinformatics analyses and molecular simulations, suggesting that XBCQD could have a beneficial therapeutic effect on monkeypox by reducing the inflammatory damage and viral replication via multiple pathways. The use of XBCQD on monkeypox disease was confirmed to be best worked through the estrone-target AR interaction. Our work could provide evidence and guidance for further research on the treatment of monkeypox disease.
新型冠状病毒肺炎疫情之后，又爆发了由猴痘病毒引起的一种新的传染病。到目前为止，尚未发现治疗该疾病的特效药物。在中国，宣白承气汤已显示出对多种病毒的作用。
我们从多个公开数据库和文献中搜索宣白承气汤的活性成分和潜在靶点。从OMIM和GeneCards数据库中搜索猴痘相关靶点。在确定宣白承气汤治疗猴痘的假定靶点后，构建蛋白质-蛋白质相互作用（PPI）网络，并使用R软件进行基因本体（GO）富集分析和京都基因与基因组百科全书（KEGG）通路分析。通过分子对接和分子动力学（MD）模拟研究活性成分与核心靶点之间的相互作用。
共筛选出宣白承气汤的5种活性成分和10个核心靶点。GO富集分析和KEGG分析表明，宣白承气汤主要通过调节与病毒感染和炎症反应相关的信号通路对猴痘发挥治疗作用。已证实主要活性成分雌酮与靶点雄激素受体（AR）结合是治疗猴痘的最佳选择。
本研究运用网络药理学方法、生物信息学分析和分子模拟，系统地探索了宣白承气汤生物活性成分与猴痘特异性靶点之间的相互作用，表明宣白承气汤可能通过多种途径减轻炎症损伤和病毒复制，从而对猴痘产生有益的治疗作用。证实宣白承气汤对猴痘疾病的治疗作用最佳是通过雌酮-靶点AR相互作用实现的。我们的工作可为猴痘疾病治疗的进一步研究提供证据和指导。
