Song Jian-Bo, Zhao Li-Qin, Wen Hong-Ping, Li Yuan-Ping
Department of Pharmacy, the Fifth Affiliated Hospital of Shanxi Medical University (Shanxi Provincial People's Hospital), Taiyuan 030012, Shanxi Province, China.
Department of Infectious Disease, the First Affiliated Hospital of Shanxi Medical University, Taiyuan 030012, Shanxi Province, China.
J Integr Med. 2023 Nov;21(6):593-604. doi: 10.1016/j.joim.2023.09.001. Epub 2023 Sep 26.
The aim of this study is to identify molecules from traditional Chinese medicine (TCM) with potential activity against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its variants.
We applied the Apriori algorithm to identify important combinations of herbs in the TCM prescriptions for the treatment of coronavirus disease 2019 (COVID-19). Then, we explored the active components and core targets using network pharmacology. In addition, the molecular docking approach was performed to investigate the interaction of these components with the main structural and non-structural proteins, as well as the mutants. Furthermore, their stability in the binding pockets was further evaluated with the molecular dynamics approach.
A combination of Amygdalus Communis Vas., Ephedra Herba and Scutellaria baicalensis Georgi was selected as the important herbal combination, and 11 main components and 20 core targets against COVID-19 were obtained. These components, including luteolin, naringenin, stigmasterol, baicalein, and so on, were the potentially active compounds against COVID-19. The binding affinity of these compounds with the potential targets was as high as the positive controls. Among them, baicalein could interfere with multiple targets simultaneously, and it also interfered with the interaction between spike protein and angiotensin-converting enzyme 2 receptor. Additionally, almost all the systems reached stability during dynamics simulation.
The combination of A. communis, Ephedra Herba and S. baicalensis was the most important herbal combination for the treatment of COVID-19. Baicalein may be a potential candidate against SARS-CoV-2 and its variants. Please cite this article as: Song JB, Zhao LQ, Wen HP, Li YP. Herbal combinations against COVID-19: A network pharmacology, molecular docking and dynamics study. J Integr Med. 2023;21(6):593-604.
本研究旨在从中药中鉴定出对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）及其变体具有潜在活性的分子。
我们应用Apriori算法来识别用于治疗2019冠状病毒病（COVID-19）的中药方剂中的重要草药组合。然后，我们使用网络药理学探索活性成分和核心靶点。此外，采用分子对接方法研究这些成分与主要结构蛋白和非结构蛋白以及突变体之间的相互作用。此外，用分子动力学方法进一步评估它们在结合口袋中的稳定性。
选取苦杏仁、麻黄和黄芩的组合作为重要草药组合，获得了11种针对COVID-19的主要成分和20个核心靶点。这些成分，包括木犀草素、柚皮素、豆甾醇、黄芩素等，是针对COVID-19的潜在活性化合物。这些化合物与潜在靶点的结合亲和力与阳性对照一样高。其中，黄芩素可同时干扰多个靶点，还可干扰刺突蛋白与血管紧张素转换酶2受体之间的相互作用。此外，几乎所有系统在动力学模拟过程中都达到了稳定状态。
苦杏仁、麻黄和黄芩的组合是治疗COVID-19最重要的草药组合。黄芩素可能是对抗SARS-CoV-2及其变体的潜在候选药物。请引用本文：宋佳斌，赵立强，温海鹏，李艳萍。抗COVID-19的草药组合：网络药理学、分子对接和动力学研究。《整合医学杂志》。2023；21(6):593-604。
