[關(guān)鍵詞]
[摘要]
目的 利用中藥數(shù)據(jù)庫尋找抑制血管緊張素轉(zhuǎn)化酶2(ACE2)治療新型冠狀病毒肺炎(COVID-19)的潛在中藥成分。方法 借助SYMMAP、TCMID、ETCM數(shù)據(jù)庫,以ACE2為搜索詞,篩選中藥成分及中藥材,利用GCBI平臺來篩選與靶點(diǎn)相關(guān)的炎癥因子,得到相關(guān)疾病及核心網(wǎng)絡(luò)圖。將ACE2輸入到STITCH數(shù)據(jù)庫中,查詢陽性對照藥物。運(yùn)用Sybyl(2.0)軟件處理受體,中藥成分與陽性對照藥均和ACE2(1R42)及新型冠狀病毒(SARS-CoV-2)3CL pro(6LU7)進(jìn)行對接分析。應(yīng)用Swiss ADME平臺為對接結(jié)果較好的中藥成分和陽性對照藥構(gòu)建雷達(dá)圖。結(jié)果 從數(shù)據(jù)庫中找到7種具有抑制SARS-CoV-2潛在活性的中藥成分和相關(guān)中藥材。網(wǎng)絡(luò)分析圖中連接基因數(shù)最多的是CXCR4基因,它涉及到細(xì)胞因子-細(xì)胞因子受體相互作用、趨化因子信號通路可能是發(fā)揮治療COVID-19的潛在機(jī)制。分子對接的結(jié)果表明,2',4',3,4-四羥基查爾酮、葛根素與SARS-CoV-2相關(guān)蛋白結(jié)合最好。結(jié)論 2',4',3,4-四羥基查爾酮等中藥成分可能是治療COVID-19的潛在成分。
[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.
[中圖分類號]
[基金項(xiàng)目]