目的 探究金花清感顆粒防治新型冠狀病毒肺炎（COVID-19）的潛在物質(zhì)基礎(chǔ)。方法 采用中藥系統(tǒng)藥理學(xué)分析平臺（TCMSP）檢索金花清感顆粒中11味藥材所含化學(xué)成分與作用靶點(diǎn)。借助Uniprot數(shù)據(jù)庫查詢靶點(diǎn)對應(yīng)基因，采用Cytoscape軟件構(gòu)建“藥材-成分-靶點(diǎn)”網(wǎng)絡(luò)，運(yùn)用DAVID對相關(guān)靶點(diǎn)進(jìn)行GO功能與KEGG通路富集分析。通過分子對接評價“藥材-成分-靶點(diǎn)”網(wǎng)絡(luò)中核心成分與新型冠狀病毒（SARS-CoV-2）3CL水解酶及血管緊張素轉(zhuǎn)化酶II（ACE2）的結(jié)合作用。結(jié)果 金花清感顆?！八幉?成分-靶點(diǎn)”網(wǎng)絡(luò)包含154個化合物和276個相關(guān)靶點(diǎn)，關(guān)鍵靶點(diǎn)涉及PTGS2、HSP90AB1、HSP90AA1、PTGS1、NCOA2等。GO功能富集分析得到278個條目，主要涉及ATP結(jié)合、轉(zhuǎn)錄因子活化、細(xì)胞凋亡進(jìn)程調(diào)控等。KEGG通路富集得到127條信號通路，涉及TNF、PI3K/Akt及HIF-1等與肺損傷保護(hù)相關(guān)通路。分子對接顯示金花清感顆粒中芒柄花黃素、豆甾醇、β-谷甾醇、脫水淫羊藿素等核心成分與SARS-CoV-2 3CL水解酶及ACE2的親和作用較好。結(jié)論 金花清感顆?？赡芡ㄟ^多成分結(jié)合SARS-CoV-2 3CL水解酶及ACE2作用于PTGS2、HSP90AB1、HSP90AA1、PTGS1、NCOA2等靶點(diǎn)調(diào)節(jié)相關(guān)信號通路，從而防治COVID-19。

Objective To explore the effective chemical constituents of Jinhua Qinggan Granules for treatment of coronavirus disease 2019 (COVID-19). Methods The compounds and action targets of eleven herbal medicines in Jinhua Qinggan Granules were collected via TCMSP. The genes corresponding to the targets were queried by the UniProt database, then the "herbal medicine-compound-target" network was established by Cytoscape software. The gene ontology (GO) function enrichment analysis and KEGG pathway enrichment analysis were performed by DAVID to predict their mechanism. Molecular docking was used to analyze the binding force of the core effective compounds in the "herbal medicine-compound-target" network with SARS-CoV-2 3CL hydrolase and angiotensin converting enzyme II (ACE2). Results The "herbal medicine-compound-target" network contained 154 compounds and 276 targets, and the key targets involved PTGS2, HSP90AB1, HSP90AA1, PTGS1, NCOA2, etc. GO function enrichment analysis revealed 278 items, including ATP binding, transcription factor activation and regulation of apoptosis process, etc. KEGG pathway enrichment screened 127 signaling pathways, including TNF, PI3K/Akt and HIF-1 signaling pathways related to lung injury protection. The results of molecular docking showed that formononetin, stigmasterol, beta-sitosterol, anhydroicaritin and other key compounds have a certain degree of affinity with SARS-CoV-2 3CL hydrolase and ACE2. Conclusion The effective compounds in Jinhua Qinggan Granules regulate multiple signaling pathways via binding ACE2 and acting on targets such as PTGS2, HSP90AB1, HSP90AA1, PTGS1, NCOA2 for the prevention of COVID-19.

R285.5

國家自然科學(xué)基金資助項目（81274168）；國家自然科學(xué)基金資助項目（81573563）；四川省重點(diǎn)研發(fā)項目（20ZDYF3291）；中央高?？蒲袠I(yè)務(wù)費(fèi)專項（2020NZD06）