[關(guān)鍵詞]
[摘要]
目的 采用網(wǎng)絡(luò)藥理學和分子對接技術(shù)探尋玉屏風散預防新型冠狀病毒肺炎(COVID-19)的活性化合物,以期將其更好地應用于臨床。方法 在中藥系統(tǒng)藥理學分析平臺(TCMSP)網(wǎng)站檢索玉屏風散中黃芪、白術(shù)、防風3味中藥的全部有效成分及作用靶點,通過String數(shù)據(jù)庫生成玉屏風散的蛋白與蛋白相互作用(PPI)網(wǎng)絡(luò),用Cytoscape 3.6.1軟件進行數(shù)據(jù)分析提取PPI網(wǎng)絡(luò)中的Hub網(wǎng)絡(luò),通過String數(shù)據(jù)庫的analysis功能進行KEGG通路分析,用ChemOffice、PyMOL、Auto Dock軟件進行分子對接。結(jié)果 限定篩選條件為口服生物利用度(OB)≥30%、類藥性(DL)≥0.18共得到45個活性成分,篩選得到玉屏風散的潛在靶點345個,關(guān)鍵靶點共15個,通過KEGG通路分析得到50條通路,篩選得到25條主要通路,包含PI3K-Akt信號通路、Ras信號通路、HIF-1信號通路、MAPK信號通路和T細胞受體信號通路等。結(jié)論 玉屏風散中的活性化合物能通過抑制新型冠狀病毒(SARS-CoV-2)蛋白與血管緊張素轉(zhuǎn)化酶II(ACE2)結(jié)合,作用于PIK3R1、IGF1R等靶點,調(diào)節(jié)多條信號通路,起到預防COVID-19的作用。
[Key word]
[Abstract]
Objective To find out the active compounds of Yupingfeng San for the prevention and treatment of the coronavirus pneumoniadisease 2019 (COVID-19) using network pharmacology and molecular docking, with a purpose to find a better clinical use of Yupingfeng San. Methods The effective ingredients and targets of Astragali Radix, Atractylodis Macrocephalae Rhizoma and Saposhnikoviae Radix were searched from the traditional Chinese medicine system pharmacology analysis platform (TCMSP) website, and the protein and protein interactive network of Yupingfeng San was established using the String database (PPI). Cytoscape 3.6.1 software was used for data analysis to extract the Hub network from the PPI network. The KEGG pathway analysis was performed using the String database and the molecular docking was performed using ChemOffice, PyMOL, and Auto Dock software. Results A total of 45 effective ingredients were obtained with limited screening conditions[oral bioavailability (OB) ≥ 30%; drug-like (DL) ≥ 0.18], and 345 potential targets and 15 key targets of Yupingfeng San were screened. A total of 50 pathways were obtained by KEGG pathway analysis, among which 25 main pathways were selected, including PIK3R1 target regulation PI3K-Akt signaling pathway, Ras signaling pathway, HIF-1 signaling pathway, and MAPK signaling pathways and T cell receptor signaling pathways. Conclusion The active compounds in Yupingfeng San can inhibit the combination between SARS-CoV-2 protein and angiotensin-converting enzyme II (ACE2), thus regulating multiple signal pathways (PIK3R1, IGF1R, etc), which plays a role in the prevention of COVID-19.
[中圖分類號]
R285.5
[基金項目]
廣州中醫(yī)藥大學第一臨床醫(yī)學院創(chuàng)新強院團隊孵化計劃(2018XXDT01)