目的 通過(guò)網(wǎng)絡(luò)藥理學(xué)和分子對(duì)接技術(shù)探究金銀花入血成分干預(yù)新型冠狀病毒肺炎（COVID-19）的作用機(jī)制。方法 通過(guò)Swiss Target Prediction和Similarity Ensemble Approach數(shù)據(jù)庫(kù)檢索金銀花中入血成分的作用靶點(diǎn)，利用GeneCards數(shù)據(jù)庫(kù)和CTD數(shù)據(jù)庫(kù)檢索COVID-19靶點(diǎn)基因，利用Cytoscape 3.7.1軟件構(gòu)建金銀花入血成分-靶點(diǎn)網(wǎng)絡(luò)，利用DAVID工具對(duì)金銀花抗COVID-19靶標(biāo)基因進(jìn)行GO生物學(xué)過(guò)程富集分析，應(yīng)用KOBAS 3.0工具對(duì)金銀花抗COVID-19靶標(biāo)基因進(jìn)行KEGG通路富集分析。結(jié)果 篩選出金銀花10個(gè)入血成分金絲桃苷、7-甲氧基香豆素、3-O-阿魏?？崴?、綠原酸、新綠原酸、隱綠原酸、對(duì)酞酸二甲酯、癸二酸二丁酯、十六碳烯酸、herboxidiene，可能通過(guò)作用于磷酸肌醇3激酶調(diào)控亞基1（PIK3R1）、B細(xì)胞κ輕肽基因增強(qiáng)子核因子1（NFKB1）、鼠肉瘤病毒癌基因（HRAS）、白細(xì)胞介素6（IL6）、腫瘤壞死因子（TNF）、腫瘤蛋白p53（TP53）、胱天蛋白酶3（CASP3）、生長(zhǎng)因子受體結(jié)合蛋白2（GRB2）、糖原合酶激酶3β（GSK3β）、禽肉瘤病毒17的假定轉(zhuǎn)化基因（JUN）、絲裂原活化蛋白激酶10（MAPK10）、絲裂原活化蛋白激酶14（MAPK14）、絲裂原活化蛋白激酶8（MAPK8）等關(guān)鍵靶點(diǎn)干預(yù)27條關(guān)鍵信號(hào)通路，主要涉及免疫、炎癥、病毒、神經(jīng)系統(tǒng)等相關(guān)通路。分子對(duì)接結(jié)果顯示金絲桃苷與新型冠狀病毒3CL（SARS-CoV-2 3CL）水解酶和血管緊張素轉(zhuǎn)化酶2（ACE2）結(jié)合最為穩(wěn)定。結(jié)論 金銀花中入血成分可通過(guò)干預(yù)與抗炎、抗病毒、免疫、解熱、止痛、鎮(zhèn)靜等相關(guān)的蛋白及通路發(fā)揮抗COVID-19的作用。

Objective To explore the mechanism of Lonicerae Japonicae Flos (LJF) intervening COVID-19 by network pharmacology and molecular docking. Methods The potential targets of ingredients in serum of LJF were searched by Swiss Target Prediction and Similarity Ensemble Approach platform, and to predict and screen the therapeutic targets of COVID-19 through GeneCards and CTD databases. Ingredients in serum-target pathway network model was established by Cytoscape 3.7.1 software. GO biological process enrichment analysis of anti-COVID-19 target genes in Lonicerae Japonicae Flos was performed by DAVID, and KEGG pathway enrichment analysis of anti-COVID-19 target genes in in serum of Lonicerae Japonicae Flos was performed by KOBAS 3.0. Results Ten ingredients in serum of Lonicerae Japonicae Flos such as hyperoside, 7-methoxycoumarin, 3-O-feruloylquinic acid, chlorogenic acid, neochlorogenic acid, cryptochlorogenic acid, dimethyl terephthalate, dibutyl sebacate, hexadecenoic acid, herboxidiene involved in PIK3R1, NFKB1, HRAS, IL6, TNF, TP53, CASP3, GRB2, GSK3B, JUN, MAPK10, MAPK14, MAPK8, PRKCA, and affected 27 mainly pathways involved in immune, inflammation, virus, nervous system, and so on. The molecular docking showed that the binding energy of hyperoside with the SARS-CoV-2 3CL hydrolase and ACE2 were most stable. Conclusion Ingredients in serum of Lonicerae Japonicae Flos may interfere proteins and pathways related to anti-inflammatory, antiviral immunity, antipyretic, analgesic and sedation to play a role against COVID-19.

R286.4

貴州省科技計(jì)劃項(xiàng)目（黔科合基礎(chǔ)-ZK[2021]一般515）；貴州中醫(yī)藥大學(xué)2021年大學(xué)生創(chuàng)新創(chuàng)業(yè)訓(xùn)練計(jì)劃項(xiàng)目（貴中醫(yī)大創(chuàng)合字（2021）16號(hào)）