Integrative Bioinformatic Identification and Molecular Docking of Quercetin and Sulforaphane-Associated Prognostic Targets in Pancreatic Adenocarcinoma
Chemistry and Biodiversity, cilt.23, sa.3, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 23 Sayı: 3
- Basım Tarihi: 2026
- Doi Numarası: 10.1002/cbdv.202503423
- Dergi Adı: Chemistry and Biodiversity
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, EMBASE, MEDLINE
- Anahtar Kelimeler: bioinformatics, differentially expressed genes (DEGs), docking, pancreatic adenocarcinoma
- Atatürk Üniversitesi Adresli: Evet
Özet
Pancreatic adenocarcinoma (PAAD) remains a highly lethal malignancy with limited therapeutic options, motivating the search for robust prognostic markers and tractable therapeutic targets. In this study, we applied an integrative bioinformatic pipeline combining cross-cohort differential expression analysis, high-confidence protein–protein interaction network reconstruction, and topological hub-gene prioritization. Hub candidates were then intersected with curated target repertoires of multi-target chemicals (notably quercetin and sulforaphane [SFN]) to nominate pharmacologically accessible “elite” targets. Downstream in silico validation included comparative mRNA and protein expression profiling, correlations with immune infiltration metrics, survival prognostic assessments, and molecular docking to evaluate ligand-target complementarity. This multilayered approach consistently highlighted extracellular matrix remodeling, integrin-mediated adhesion, and pericellular proteolysis as central processes in PAAD biology and identified COL1A1, ITGA2, and PLAU as top-priority targets that combine high network centrality with overlap to phytochemical target spaces. These genes demonstrated tumor-enriched expression, adverse survival associations, and distinct immune–microenvironment correlations, suggesting a potential involvement in pro-tumorigenic remodeling processes. Molecular docking analyses suggested computationally feasible ligand–target binding hypotheses, with quercetin exhibiting comparatively stronger predicted affinities than SFN across all targets.