Wang Zixuan, Zhang Jumei, Zhan Jiuyu, Gao Hongwei
School of Life Science, Ludong University, Yantai, Shandong 264025, China.
School of Life Science, Ludong University, Yantai, Shandong 264025, China.
Bioorg Chem. 2021 Nov;116:105274. doi: 10.1016/j.bioorg.2021.105274. Epub 2021 Aug 19.
Traditional Chinese herbal compound prescription in Xuanfei Baidu Tang (XBT) has obvious effects in the treatment of COVID-19. However, its effective compounds and targets for the treatment of COVID-19 remain unclear. Computer-Aided Drug Design is used to virtually screen out the anti-inflammatory or anti-viral compounds in XBT, and predict the potential targets by Discovery Studio 2020. Then, we searched for COVID-19 targets using Genecards databases and Protein Data Bank (PDB) databases and compared them to identify targets that were common to both. Finally, the target we screened out is: TP53 (Tumor Protein P53). This article also shows that XBT in the treatment of COVID-19 works in a multi-link and overall synergistic manner. Our results will help to design the new drugs for COVID-19.
中药复方宣肺败毒汤（XBT）在治疗新型冠状病毒肺炎（COVID-19）方面具有显著疗效。然而，其治疗COVID-19的有效成分和靶点仍不明确。利用计算机辅助药物设计对宣肺败毒汤中的抗炎或抗病毒成分进行虚拟筛选，并通过Discovery Studio 2020预测潜在靶点。然后，我们使用Genecards数据库和蛋白质数据库（PDB）搜索COVID-19靶点，并进行比较以确定两者共有的靶点。最后，我们筛选出的靶点是：TP53（肿瘤蛋白P53）。本文还表明，宣肺败毒汤在治疗COVID-19时具有多环节、整体协同的作用方式。我们的研究结果将有助于设计针对COVID-19的新药。
