目的 基于網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)探討黃精治療炎癥性腸病的作用機制。方法 通過TCMSP、ETCM、Batman-TCM數(shù)據(jù)庫檢索黃精的活性成分、活性成分的對應(yīng)靶點；利用GeneCards、TTD、OMIM、PmarmGKB數(shù)據(jù)庫檢索炎癥性腸病靶點；通過韋恩圖繪制平臺獲取黃精和炎癥性腸病共同的作用靶點，使用Cytoscope 3.10.3軟件和String在線分析平臺進行分析，構(gòu)建蛋白相互作用（PPI）網(wǎng)絡(luò)，并篩選出關(guān)鍵活性成分和核心靶點；基于核心作用靶點進行基因本體（GO）和京都基因與基因組百科全書（KEGG）富集分析；通過Autodock tools 1.5.7軟件進行分子對接驗證。結(jié)果 共預(yù)測到16種黃精有效成分、215個成分作用靶點、4 298個炎癥性腸病相關(guān)靶點、130個黃精和炎癥性腸病共同的作用靶點；degree值前5位的活性成分包括高絲氨酸、黃芩苷元、β-谷甾醇、天冬氨酸和薯蕷皂苷元；關(guān)鍵靶點包括蛋白激酶B1（Akt1）、基質(zhì)金屬蛋白酶9（MMP9）、雌激素受體1（ESR1）、半胱氨酸天冬氨酸蛋白酶-3（CASP3）、腫瘤蛋白53（TP53）；GO功能富集分析結(jié)果顯示生物過程主要涉及對外源物質(zhì)刺激的反應(yīng)、細胞對含氮化合物的反應(yīng)和氨基酸代謝過程等；細胞組分主要為樹突、線粒體基質(zhì)和線粒體膜等；分子功能主要與蛋白質(zhì)同源二聚化活性、氧化還原酶活性和蛋白質(zhì)結(jié)構(gòu)域特異性結(jié)合有關(guān)。KEGG主要集中于集中于癌癥相關(guān)通路、神經(jīng)活性配體–受體相互作用、脂質(zhì)和動脈粥樣硬化、絲裂原活化蛋白激酶（MAPK）信號通路和白細胞介素-17（IL-17）信號通路等。結(jié)論 黃精可能通過多成分、多靶點和多通路整合調(diào)節(jié)治療炎癥性腸病。

Objective To explore the mechanism of Polygonati Rhizoma in treating inflammatory bowel disease based on network pharmacology and molecular docking technology. Methods The active ingredients and corresponding targets of Polygonatum sibiricum were collected from the TCMSP, ETCM, and Batman-TCM database. GeneCards, TTD, OMIM, and PmarmGKB databases were used to search the disease targets of inflammatory bowel disease. The targets shared by Polygonatum sibiricum and inflammatory bowel disease were obtained through the Venny diagram platform, and analysis was performed using Cytoscope 3.10.3 software and String online analysis platform to construct PPI networks, and screen out key active ingredients and core targets. Enrichment analysis of GO and KEGG based on the core target. Autodock tools 1.5.7 software was used to verify the molecular docking. Results A total of 16 active ingredients, 215 component targets of action, 4 298 inflammatory bowel disease disease-related targets, and 130 targets of action common to Polygonati Rhizoma and inflammatory bowel disease were predicted. The top five active ingredients with a degree value include homoserine, baicalein, β-sitosterol, aspartic acid, and diosgenin. The key targets include Akt1, MMP9, ESR1, CASP3, and TP53. The results of GO functional enrichment analysis showed that biological processes were mainly involved in response to xenobiotic stimulus, cellular response to nitrogen compound and amino acid metabolic process, etc, cellular components were mainly dendrite, mitochondrial matrixs, and mitochondrial membrane, etc, and molecular functions were mainly associated with protein homodimerization activity, oxidoreductase activity and protein domain specific binding. KEGG mainly focuses on pathways in cancer, neuroactive ligand-receptor interaction, lipid and atherosclerosis, MAPK signaling pathway, and IL-17 signaling pathway. Conclusion Polygonati Rhizoma may integrate modulation for the treatment of inflammatory bowel disease through multi-component, multi-target and multi-pathway integration.

R286.5

山東省醫(yī)藥衛(wèi)生科技項目（202403030887）