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[摘要]
目的 利用中药数据库寻找抑制血管紧张素转化酶2(ACE2)治疗新型冠状病毒肺炎(COVID-19)的潜在中药成分。方法 借助SYMMAP、TCMID、ETCM数据库,以ACE2为搜索词,筛选中药成分及中药材,利用GCBI平台来筛选与靶点相关的炎症因子,得到相关疾病及核心网络图。将ACE2输入到STITCH数据库中,查询阳性对照药物。运用Sybyl(2.0)软件处理受体,中药成分与阳性对照药均和ACE2(1R42)及新型冠状病毒(SARS-CoV-2)3CL pro(6LU7)进行对接分析。应用Swiss ADME平台为对接结果较好的中药成分和阳性对照药构建雷达图。结果 从数据库中找到7种具有抑制SARS-CoV-2潜在活性的中药成分和相关中药材。网络分析图中连接基因数最多的是CXCR4基因,它涉及到细胞因子-细胞因子受体相互作用、趋化因子信号通路可能是发挥治疗COVID-19的潜在机制。分子对接的结果表明,2',4',3,4-四羟基查尔酮、葛根素与SARS-CoV-2相关蛋白结合最好。结论 2',4',3,4-四羟基查尔酮等中药成分可能是治疗COVID-19的潜在成分。
[Key word]
[Abstract]
Objective To find potential Traditional Chinese medicinal ingredients for treating novel coronavirus pneumonia (COVID-19) based on database. Methods ACE2 was used as the search term, using SYMMAP, TCMID and ETCM databases to select the ingredients of Traditional Chinese medicine (TCM) and herbs. GCBI platform was used to screen the inflammatory factors related to the target, and the related diseases and core network map were obtained. ACE2 was input into the STITCH database to query the positive control drugs. The receptors were treated with Sybyl (2.0) software, and the docking analysis of ACE2 (1R42) and sars-cov-2) 3CL pro (6LU7) with the components of Chinese medicine and positive control drugs was performed. Swiss ADME platform was used to construct radar map for better docking results of traditional Chinese medicine components and positive control drugs. Results Tatolly 7 ingredients of TCM and their related herbs were found. In the network, CXCR4 was the gene with the most connections and its cytokine-cytokine receptor interaction and chemokine signaling pathway may be a potential mechanism for the treatment of COVID-19. According to the results of molecular docking, 2',4',3,4 -tetrahydroxy chalcone and puerarin had the highest docking scores with 2019 novel coronavirus related proteins. Conclusion 2',4',3,4-tetrahydroxy chalcone and so on may be potential Traditional Chinese medicinal ingredients in the treatment of COVID-19.
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