Network pharmacology and molecular docking to study the potential molecular mechanism of Qi Fu Yin for diabetic encephalopathy

Diabetic encephalopathy is a chronic complication of diabetes that lacks an optimized treatment strategy. The present study sought to elucidate the potential molecular mechanism of Qi Fu Yin in improving diabetic encephalopathy through network pharmacology. The active components and target information of Qi Fu Yin were obtained from the TCMSP and Swiss target databases, while the target information of diabetic encephalopathy was sourced from Gene cards, OMIM, and Pharm Gkb databases. Enrichment analyses of KEGG and GO were conducted utilizing drug-disease common targets, while protein-protein interactions were predicted through the utilization of the STRING database platform. Subsequently, molecular docking was executed via Auto Dock Vina to authenticate the interaction between core components and core targets. The findings revealed that Qi Fu Yin exhibited 178 common targets with diabetic encephalopathy, and the enrichment analyses demonstrated that these targets were associated with lipid and atherosclerosis, AGE-RAGE signaling pathways, and other related pathways. The findings of the molecular docking indicated a favorable binding affinity between the active components of drug and the core targets, with EGF and quercetin exhibiting the most notable docking score. Additionally, the molecular dynamics simulation corroborated this high affinity. These results suggested that the active ingredients of Qi Fu Yin, including quercetin and kaempferol, may modulated the expression of genes such as IL10, TNF, EGF, and MMP2, thereby activating the AGE-RAGE signaling pathways and potentially serving as a therapeutic intervention for diabetic encephalopathy.

糖尿病脑病（Diabetic encephalopathy）是糖尿病的一类慢性并发症，目前尚无优化的治疗方案。本研究旨在通过网络药理学方法，阐明七福饮（Qi Fu Yin）改善糖尿病脑病的潜在分子机制。研究从中药系统药理学数据库与分析平台（TCMSP）及Swiss靶点数据库（Swiss target databases）中获取七福饮的活性成分与靶点信息，同时从Gene Cards数据库、在线人类孟德尔遗传数据库（OMIM）及PharmGKB数据库（Pharm Gkb）获取糖尿病脑病的靶点信息。利用药物-疾病共同靶点开展京都基因与基因组百科全书（KEGG）及基因本体（GO）富集分析，并通过STRING数据库平台预测蛋白质相互作用关系。随后借助AutoDock Vina软件（Auto Dock Vina）进行分子对接，以验证核心活性成分与核心靶点间的结合作用。结果显示，七福饮与糖尿病脑病共有178个共同靶点；富集分析表明，此类靶点与脂质及动脉粥样硬化、晚期糖基化终末产物-晚期糖基化终末产物受体（AGE-RAGE）信号通路等相关通路密切相关。分子对接结果表明，七福饮的活性成分与核心靶点间具备良好的结合活性，其中表皮生长因子（EGF）与槲皮素（quercetin）的对接得分最为突出。此外，分子动力学模拟进一步证实了该高结合活性。上述结果提示，七福饮中的槲皮素、山奈酚（kaempferol）等活性成分，可通过调控白细胞介素10（IL10）、肿瘤坏死因子（TNF）、表皮生长因子（EGF）及基质金属蛋白酶2（MMP2）等基因的表达，激活AGE-RAGE信号通路，有望成为糖尿病脑病的潜在治疗干预手段。