Department of Respiratory and Critical Care Medicine, The First Affiliated Hospital of Guangxi Medical University, Nanning, China.
Comb Chem High Throughput Screen. 2022;25(13):2264-2277. doi: 10.2174/1386207325666220228154231.
A xiaoqinglong decoction (XQLD) has been proven effective in treating severe coronavirus disease 2019 (COVID-19) cases; however, the mechanism remains unclear.
In the current study, we used network pharmacology and molecular docking technology to identify the effective components, potential targets, and biological pathways of XQLD against COVID-19.
Public databases were searched to determine the putative targets of the active compounds of XQLD and COVID-19-related targets. STRING and Cytoscape were used to establish the protein-protein interaction network and drug component, along with the target-pathway network. The DAVID database was used to enrich the biological functions and signaling pathways. AutoDock Vina was used for virtual docking.
We identified 138 active compounds and 259 putative targets of XQLD. Biological network analysis showed that quercetin, beta-sitosterol, kaempferol, stigmasterol, and luteolin may be critical ingredients of XQLD, whereas VEGFA, IL-6, MAPK3, CASP3, STAT3, MAPK1, MAPK8, CASP8, CCL2, and FOS may be candidate drug targets. Enrichment analysis illustrated that XQLD could function by regulating viral defense, inflammatory response, immune response, and apoptosis. Molecular docking results showed a high affinity between the critical ingredients and host cell target proteins.
This study uncovered the underlying pharmacological mechanism of XQLD against COVID-19. These findings lay a solid foundation for promoting the development of new drugs against severe acute respiratory syndrome coronavirus-2 infection and may contribute to the global fight against the COVID-19 pandemic.
小青龙汤已被证明对治疗严重的 2019 冠状病毒病（COVID-19）病例有效，但作用机制尚不清楚。
本研究采用网络药理学和分子对接技术，鉴定小青龙汤治疗 COVID-19 的有效成分、潜在靶点和生物学途径。
检索公共数据库，确定小青龙汤活性化合物的潜在靶点和 COVID-19 相关靶点。STRING 和 Cytoscape 用于构建蛋白质-蛋白质相互作用网络和药物成分及靶点-通路网络。DAVID 数据库用于富集生物功能和信号通路。AutoDock Vina 用于虚拟对接。
我们确定了小青龙汤的 138 种活性化合物和 259 个潜在靶点。生物网络分析表明，槲皮素、β-谷甾醇、山奈酚、豆甾醇和木樨草素可能是小青龙汤的关键成分，而 VEGFA、IL-6、MAPK3、CASP3、STAT3、MAPK1、MAPK8、CASP8、CCL2 和 FOS 可能是候选药物靶点。富集分析表明，小青龙汤可以通过调节病毒防御、炎症反应、免疫反应和细胞凋亡来发挥作用。分子对接结果表明，关键成分与宿主细胞靶蛋白之间具有较高的亲和力。
本研究揭示了小青龙汤治疗 COVID-19 的潜在药理学机制。这些发现为促进针对严重急性呼吸综合征冠状病毒 2 感染的新药开发奠定了基础，并可能为全球抗击 COVID-19 大流行做出贡献。
