School of Clinical Medicine, Weifang Medical University, Weifang, China.
Department of Respiratory Medicine, Qingdao Municipal Hospital, Qingdao University, Qingdao, 266071, China.
Department of Respiratory Medicine, Qingdao Hospital, University of Health and Rehabilitation Sciences (Qingdao Municipal Hospital), Qingdao, China.
This research used network pharmacology, molecular docking, in vivo studies, and other techniques to investigate the biological activity and mechanism of action of urolithin A (UA) in treating combined allergic rhinitis and asthma syndrome (CARAS). Urolithin A and potential related targets of allergic rhinitis and asthma were searched from the public databases. Then, bioinformatics analyses were given to protein–protein interaction (PPI), Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG). Subsequently, molecular docking and molecular dynamic simulation were performed, aiming at predicting the binding of the active compound to the core target. Finally, in vivo experiment was conducted for further validation. A total of 45 common targets of allergic rhinitis and urolithin A and 62 common targets of asthma and urolithin A were identified, among which six common core targets were screened with Cytoscape. Molecular docking indicated that these core targets had good binding activity to urolithin A, which was further confirmed by molecular dynamics simulation. In the CARAS mouse model, urolithin A showed anti-inflammatory properties. The biological activity and regulatory network of UA on CARAS were revealed, and the anti-inflammatory effect of UA was clarified, which could be associated with the equilibrium of the immune system’s Th1/Th2 cells.
中文翻译：
本研究采用网络药理学、分子对接、体内研究等技术，探讨尿石素A（UA）治疗过敏性鼻炎哮喘联合综合征（CARAS）的生物学活性和作用机制。从公共数据库中搜索尿石素 A 和过敏性鼻炎和哮喘的潜在相关靶点。然后，对蛋白质-蛋白质相互作用 (PPI)、基因本体论 (GO) 和京都基因与基因组百科全书 (KEGG) 进行了生物信息学分析。随后，进行了分子对接和分子动力学模拟，旨在预测活性化合物与核心靶点的结合。最后进行体内实验进一步验证。共鉴定出45个过敏性鼻炎和尿石素A共同靶点，62个哮喘和尿石素A共同靶点，其中6个共同核心靶点用Cytoscape筛选。分子对接表明这些核心靶点与尿石素A具有良好的结合活性，分子动力学模拟进一步证实了这一点。在 CARAS 小鼠模型中，尿石素 A 显示出抗炎特性。揭示了UA对CARAS的生物学活性和调控网络，阐明了UA的抗炎作用，可能与免疫系统Th1/Th2细胞的平衡有关。分子动力学模拟进一步证实了这一点。在 CARAS 小鼠模型中，尿石素 A 显示出抗炎特性。揭示了UA对CARAS的生物学活性和调控网络，阐明了UA的抗炎作用，可能与免疫系统Th1/Th2细胞的平衡有关。分子动力学模拟进一步证实了这一点。在 CARAS 小鼠模型中，尿石素 A 显示出抗炎特性。揭示了UA对CARAS的生物学活性和调控网络，阐明了UA的抗炎作用，可能与免疫系统Th1/Th2细胞的平衡有关。
