目的 運(yùn)用網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)研究羚珠散抗小兒易感病毒的有效成分和作用機(jī)制。方法 利用TCMID數(shù)據(jù)庫查找羚珠散的化學(xué)成分，利用TCMSP、Pubchem、Swiss Target Prediction、SEA和STITCH數(shù)據(jù)獲得羚珠散活性化合物的作用靶點(diǎn)；通過GeneCards數(shù)據(jù)庫獲得相關(guān)病毒性疾病靶點(diǎn)，取交集后得到共有靶點(diǎn)，即為羚珠散抗小兒易感病毒的潛在作用靶點(diǎn)。通過STRING數(shù)據(jù)庫構(gòu)建交集靶點(diǎn)的蛋白質(zhì)相互作用（PPI）網(wǎng)絡(luò)，基于degree值篩選重要靶點(diǎn)。利用DAVID平臺對重要靶點(diǎn)進(jìn)行基因本體論（GO）功能和京都基因與基因組百科全書（KEGG）通路富集分析。使用Cytoscape軟件進(jìn)行化合物–靶點(diǎn)網(wǎng)絡(luò)拓?fù)浞治?，獲得羚珠散抗小兒易感病毒的關(guān)鍵化合物和核心靶點(diǎn)。采用AutoDock Vina軟件對篩選出的關(guān)鍵靶點(diǎn)和核心化合物進(jìn)行分子對接驗(yàn)證。結(jié)果 共獲得91個活性化合物以及184個藥物–疾病交集靶點(diǎn)，經(jīng)篩選獲得羚珠散抗小兒易感病毒15個核心化合物（桉油烯醇、桉脂素、丁香烯、乙酸龍腦酯等）以及3個核心靶點(diǎn)[C反應(yīng)蛋白（CRP）、趨化因子2（CCL2）、血紅素加氧酶1（HMOX1）]。KEGG通路富集分析結(jié)果顯示，羚珠散抗小兒易感病毒可能主要通過調(diào)控腫瘤壞死因子（TNF）、Toll樣受體、絲裂原活化蛋白激酶（MAPK）、叉頭框蛋白O（FoxO）及T細(xì)胞受體等多種信號通路發(fā)揮治療作用。分子對接結(jié)果表明，羚珠散抗易感病毒中10個核心化合物和核心靶點(diǎn)均有良好的結(jié)合能力，證明了網(wǎng)絡(luò)藥理學(xué)篩選結(jié)果的可靠性。結(jié)論 羚珠散可通過桉油烯醇、桉脂素、丁香烯、乙酸龍腦酯等主要活性成分，結(jié)合CRP、CCL2、HMOX1等核心靶點(diǎn)來調(diào)控機(jī)體多種炎癥反應(yīng)、免疫反應(yīng)相關(guān)信號通路，從而發(fā)揮抗小兒易感病毒作用。

Objective To explore the active components and action mechanism of Lingzhu Powder against infantile susceptible virus through network pharmacology and molecular docking technology. Methods To screen the active compounds of Lingzhu Powder from TCMID databases. Target of the active compound was obtained by TCMSP, Pubchem, Swiss Target Prediction, SEA, and STITCH data. The target of related viral diseases was obtained from GeneCards database, and the common target was obtained after intersection, which was the potential target of Lingzhu Powder against children susceptible virus. The protein interaction (PPI) network of intersecting targets was constructed by STRING database, and important targets were screened based on degree value. DAVID platform was used for gene ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis for important targets. Cytoscape software was used to conduct compound-target network topology analysis to obtain the key compounds and core targets of Linzu Powder against infantile susceptible virus. AutoDock Vina software was used to verify the molecular docking of key targets and core compounds. Results A total of 92 active compounds and 184 drug-disease intersection targets were obtained. 15 Key compounds (cineolenol, cineolene, eugenene, bornyl acetate, etc.) and three core targets (CRP, CCL2, HMOX1) were obtained from Lingzhu Powder for anti-infantile virus. The results of KEGG pathway enrichment analysis showed that Linzu Powder may exert therapeutic effects on infantile susceptible virus mainly through regulating tumor necrosis factor (TNF), Toll-like receptor, mitogen activated protein kinase (MAPK), FoxO, and T cell receptor. The molecular docking results showed that 10 core compounds and core targets of Linzhu Powder had good binding ability against susceptible viruses, which verified the reliability of the network pharmacological screening results. Conclusion Linzu Powder can regulate a variety of signaling pathways related to inflammation and immune response through the main active ingredients such as cinetol, eudalin, eugenene, bornyl acetate, and combined with core targets such as CRP, CCL2, HMOX1, so as to play the role of anti-infantile virus.

R285.5