目的 基于网络药理学与分子对接技术系统预测关黄柏治疗非细菌性前列腺炎的潜在药效物质基础、核心作用靶点及分子作用机制。方法 基于TCMSP、PubChem、SwissTarget Prediction等数据库筛选关黄柏的活性成分及作用靶点；通过GeneCards和OMIM数据库获取非细菌性前列腺炎的疾病相关靶点；取交集靶点后，借助STRING平台构建蛋白质相互作用（PPI）网络；使用DAVID数据库对交集靶点进行基因本体论（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析；运用Cytoscape软件构建“药物–成分–靶点–通路–疾病”网络并筛选出核心靶点与关键通路；基于AutoDock Vina及PyMol软件对筛选的核心活性成分与关键靶点进行分子对接验证。结果 筛选获得关黄柏潜在活性成分24个，以及关黄柏治疗非细菌性前列腺炎的交集靶点45个。PPI网络分析显示，肿瘤坏死因子（TNF）、蛋白激酶吧（Akt1）、表皮生长因子受体（EGFR）、信号转导和转录激活因子3（STAT3）、丝裂原活化蛋白激酶1（MAPK1）等为核心靶点。GO和KEGG富集分析结果表明，关黄柏干预非细菌性前列腺炎的机制主要涉及磷脂酰肌醇3-激酶（PI3K）的正调控、凋亡过程的负调控、对脂多糖的反应等生物学过程，并介导低氧诱导因子-1（HIF-1）信号通路、晚期糖基化终产物–晚期糖基化终末产物受体（AGE-RAGE）信号通路及前列腺癌等关键通路。分子对接结果验证了黄芩素、槲皮素、二氢黄柏苷等成分与Akt1、EGFR、TNF等核心靶点结合能均低于-6.0 kcal/mol，表明结合活性良好。结论 关黄柏主要通过二氢黄柏苷、黄芩素、槲皮素等活性成分，作用于TNF、Akt1、EGFR、STAT3等关键靶蛋白，多维度调控HIF-1、AGE-RAGE等信号通路，发挥抗炎、调节免疫及抑制凋亡的作用，从而协同干预非细菌性前列腺炎的病理进程。

Objective To systematically predict the potential pharmacodynamic material basis, core action targets, and molecular mechanism of Phellodendri Amurensis Cortex in treatment of nonbacterial prostatitis based on network pharmacology and molecular docking techniques. Methods Active components and action targets of Phellodendri Amurensis Cortex were screened using databases including TCMSP, PubChem, and SwissTargetPrediction. Disease-related targets of nonbacterial prostatitis were obtained from GeneCards and OMIM. After the overlapping targets were obtained, PPI network was constructed via the STRING platform. GO and KEGG pathway enrichment analyses of the overlapping targets were performed using the DAVID database. A “drug-component-target-pathway-disease” network was constructed with Cytoscape software to screen out core targets and key pathways. Finally, molecular docking validation between the screened core active components and key targets was carried out using AutoDock Vina and PyMol software.Results A total of 24 potential active components of Phellodendri Amurensis Cortex were screened, and 45 overlapping targets of Phellodendri Amurensis Cortex in treatment of nonbacterial prostatitis were screened. PPI network analysis indicated that TNF, Akt1, EGFR, STAT, and MAPK1 were the core targets. GO and KEGG enrichment analyses revealed that the mechanism of Phellodendri Amurensis Cortex in intervening nonbacterial prostatitis mainly involved in biological processes such as positive regulation of PI3K, negative regulation of apoptotic process, and response to lipopolysaccharide, and mediated key pathways including the HIF-1 signaling pathway, the AGE-RAGE signaling pathway in diabetic complications, and the prostate cancer pathway. Molecular docking results validated that the binding energies of components such as baicalein, quercetin, and dihydrophelloside_qt to core targets including Akt1, EGFR, and TNF were all less than -6.0 kcal/mol, indicating good binding activity. Conclusion Phellodendri Amurensis Cortex primarily acts on key target proteins such as TNF, Akt1, EGFR, and STAT3 through active components including dihydrophelloside_qt, baicalein, and quercetin. It multidimensionally regulates signaling pathways such as HIF-1 and AGE-RAGE, thereby exerting anti-inflammatory, immunomodulatory, and apoptosis-inhibitory effects, and synergistically intervening in the pathological process of nonbacterial prostatitis.

R285.5;R287.3

国家自然科学基金青年科学基金资助项目（82204690）；黑龙江省自然科学基金联合引导项目（LH2023H069）；中国博士后科学基金第17批特别资助项目（2024T170257）；黑龙江省博士后科学基金资助项目（LBH-Z24030）；黑龙江省中医药科研项目（ZYW2022-065）；黑龙江省省属高等学校基本科研业务费科研项目（2022PT03）；黑龙江省教育科学“十四五”规划重点课题（GJB1422248）；黑龙江中医药大学科研基金项目（青年科技创新能力培养计划）（2024XJJ-QNCX012）