Exploration of the mechanism of quercetin against GDM based on network pharmacology and molecular docking

作者：Xingzhe Lin, Jun Li, Yingying Cai, Y.K. Hong, Jinghai Chen · 发表于：Letters in Drug Design & Discovery · 年份：2025 · DOI：10.1016/j.lddd.2025.100004 · 被引用次数：2 · 研究领域：Nuclear Receptors and Signaling、Retinoids in leukemia and cellular processes、Pharmacological Effects of Natural Compounds

Gestational diabetes mellitus (GDM) is among the most common complications in pregnancy, endangering both the mother and the fetus. Quercetin demonstrated anti-hyperglycemic effects. Our research aimed to probe the mechanism of quercetin in treating GDM. The GEO, CTD, and GeneCard database were utilized to screen out differentially expressed genes in GDM placental tissues. Then, the PPI network was constructed using the STRING database. Next, the target genes of quercetin were predicted using CTD, SwissTarget, and Super-PRED database. Subsequently, Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were performed to analyze quercetin targeting GDM-related genes. Furthermore, the signal pathway between GDM and quercetin was performed. Finally, Autodock vina software was utilized for molecular docking simulation while PyMOL and Discovery Studio were applied to visually display the 3D and 2D structure between GDM and quercetin. A total of 296 genes relevant to GDM with intersections in the three databases were screened by Venn diagram intersections. GO and KEGG analysis indicated that GDM was involved in multiple signaling pathways. Then, 42 targets of quercetin on GDM were screened, including 9 core targets. 2 major signaling pathways played critical roles in the treatment of GDM with quercetin. The molecular docking data showed that the molecular docking affinity of quercetin with 9 core genes was less than −5 Kcal/mol, which sug...