目的 基于網(wǎng)絡(luò)藥理學和分子對接技術(shù)探究舒肝寧注射液治療乙型病毒性肝炎的網(wǎng)絡(luò)調(diào)控機制。方法 選取舒肝寧注射液中19個代表性化學成分為研究對象，通過TCMSP、Swiss Target Prediction數(shù)據(jù)庫，獲得化合物潛在作用靶點。利用DisGeNET、GeneCards數(shù)據(jù)庫檢索乙型病毒性肝炎的疾病相關(guān)靶點，利用Venny平臺獲取化合物作用靶點與疾病靶點的交集靶點為舒肝寧注射液治療乙型病毒性肝炎潛在作用靶點。進一步對靶蛋白進行蛋白相互作用（PPI）網(wǎng)絡(luò)分析、Cluster模塊分析、基因本體（GO）、京都基因與基因組百科全書（KEGG）分析。在PPI核心靶點網(wǎng)絡(luò)分析基礎(chǔ)上進一步通過分子對接方法驗證網(wǎng)絡(luò)藥理結(jié)果。結(jié)果 獲得19個成分的173個舒肝寧注射液治療乙型病毒性肝炎的潛在作用靶點，并可作用于SRC、HSP90AA1、ERS1、PIK3CA、HRAS等核心靶點，調(diào)節(jié)乙型病毒性肝炎、丙型病毒性肝炎、VEGF、TNF、PI3K/Akt等信號通路。分子對接結(jié)果表明，舒肝寧注射液與乙型病毒性肝炎信號通路關(guān)聯(lián)的活性成分與相關(guān)靶點可自發(fā)結(jié)合。結(jié)論 舒肝寧注射液治療乙型病毒性肝炎的機制可能是通過多組分多靶點干預乙型肝炎信號通路起作用。

Objective To explore the mechanism of Shuganning Injection in treatment of hepatitis B by using network pharmacology and molecular docking. Methods Nineteen representative chemical components of Shuganing Injection were selected as research objects, and the potential target of the compound was obtained through TCMSP and Swiss Target Prediction database. DisGeNET and GeneCards databases were used to retrieve disease-related targets of viral hepatitis B, and the intersection targets of compound and disease targets were obtained by Venny platform as potential targets of Shuganing Injection in treatment of viral hepatitis B. PPI network analysis, Cluster module analysis, GO, KEGG analysis were further performed for target proteins. On the basis of PPI core target network analysis, the network pharmacological results were further verified by molecular docking method. Results 173 Potential targets of Shuganing Injection from 19 components were obtained for the treatment of viral hepatitis B, and it could act on SRC, HSP90AA1, ERS1, PIK3CA, HRAS, and other core targets, and regulate the signaling pathways of viral hepatitis B, viral hepatitis C, VEGF, TNF, PI3K/Akt, etc. The results of molecular docking showed that the active ingredients associated with the signaling pathway of Shuganing Injection and viral hepatitis B could spontaneously bind to related targets. Conclusion The mechanism of Shuganing Injection in treatment of viral hepatitis B may be through multi-component and multi-target intervention of hepatitis B signaling pathway.

R285;R975

河北省中醫(yī)藥管理局科研計劃項目（2019125）