Liu Zhenyu, Wang Zhihao, Wang Jie, Xu Shiquan, Zhang Tong
Organ Transplantation Institute of Xiamen University, Xiamen Human Organ Transplantation Quality Control Center, Xiamen Key Laboratory of Regeneration Medicine, Fujian Provincial Key Laboratory of Organ and Tissue Regeneration, School of Medicine, Xiamen University, Xiamen 361102, China.
Int J Mol Sci. 2025 Jun 7;26(12):5473. doi: 10.3390/ijms26125473.
This study looked into the underlying mechanisms and causal relationship between alcoholic liver disease (ALD) and the blood metabolite uridine using a variety of analytical methods, such as Mendelian randomization and molecular dynamics simulations. We discovered uridine to be a possible hepatotoxic agent aggravating ALD by using Mendelian randomization (MR) analysis with genome-wide association study (GWAS) data from 1416 ALD cases and 217,376 controls, as well as with 1091 blood metabolites and 309 metabolite concentration ratios as exposure factors. According to network toxicology analysis, uridine interacts with important targets such as SRC, FYN, LYN, ADRB2, and GSK3B. The single-cell RNA sequencing analysis of ALD tissues revealed that SRC was upregulated in hepatocytes and activated hepatic stellate cells. Subsequently, we determined the stable binding between uridine and SRC through molecular docking and molecular dynamics simulation (RMSD = 1.5 ± 0.3 Å, binding energy < -5.0 kcal/mol). These targets were connected to tyrosine kinase activity, metabolic reprogramming, and GPCR signaling by Gene Ontology (GO) and KEGG studies. These findings elucidate uridine's role in ALD progression via immunometabolic pathways, offering novel therapeutic targets for precision intervention. These findings highlight the necessity of systems biology frameworks in drug safety evaluation, particularly for metabolites with dual therapeutic and toxicological roles.
本研究使用孟德尔随机化和分子动力学模拟等多种分析方法,探究酒精性肝病(ALD)与血液代谢物尿苷之间的潜在机制和因果关系。我们通过对1416例ALD病例和217376例对照的全基因组关联研究(GWAS)数据进行孟德尔随机化(MR)分析,并将1091种血液代谢物和309种代谢物浓度比作为暴露因素,发现尿苷可能是一种加重ALD的肝毒性物质。根据网络毒理学分析,尿苷与SRC、FYN、LYN、ADRB2和GSK3B等重要靶点相互作用。对ALD组织的单细胞RNA测序分析显示,SRC在肝细胞中上调,并激活肝星状细胞。随后,我们通过分子对接和分子动力学模拟确定了尿苷与SRC之间的稳定结合(均方根偏差=1.5±0.3 Å,结合能<-5.0 kcal/mol)。通过基因本体论(GO)和京都基因与基因组百科全书(KEGG)研究发现,这些靶点与酪氨酸激酶活性、代谢重编程和G蛋白偶联受体(GPCR)信号传导有关。这些发现阐明了尿苷通过免疫代谢途径在ALD进展中的作用,为精准干预提供了新的治疗靶点。这些发现凸显了系统生物学框架在药物安全性评估中的必要性,特别是对于具有双重治疗和毒理学作用的代谢物。