{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T17:59:12Z","timestamp":1785347952489,"version":"3.55.0"},"reference-count":76,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T00:00:00Z","timestamp":1785283200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Scientific Research Deanship at the University of Ha\u2019il\u2014Saudi Arabia","award":["RG-25 096"],"award-info":[{"award-number":["RG-25 096"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Life"],"abstract":"<jats:p>Background\/Objectives: Allium atroviolaceum Boiss. is a functional food rich in phenolic compounds; however, the contribution of different plant organs to its bioactivity remains insufficiently understood. Methods: An integrated approach combining UHPLC-QTOF-IMS based metabolite profiling, network pharmacology, molecular docking, and experimental antioxidant assays was employed. Results: Metabolite profiling revealed that the flowers were rich in anthocyanins and flavonoids; leaves in flavonol glycosides; bulbs in flavonoids, phenolics, and lipids; and flower stalks in flavonoid glycosides and sterols. Interestingly, flowers exhibited the strongest antioxidant scavenging activity, with the lowest IC50 values of 3.08 \u00b1 0.21 \u00b5g\/mL and 89 \u00b1 2.8 \u00b5g\/mL in the DPPH and ABTS assays, respectively. They also showed the highest FRAP response at 2 mg\/mL (1.367 \u00b1 0.010 at 2 mg\/mL). Moreover, flower stalks were particularly effective in limiting lipid oxidation, displaying the greatest activity in the \u03b2-carotene bleaching assay, with an IC50 value of 14.75 \u00b1 0.29 \u00b5g\/mL. Network-based target prioritization highlighted several oxidative stress\/inflammation-associated proteins, including EGFR, HRAS, TGFB1, BCL2, JUN, TNF, TP53, MAPK1, and PTGS2. Additionally, Caffeoyl pinoresinol showed the strongest predicted interaction with PTGS2 and was therefore selected as a candidate ligand for further computational evaluation. Conclusions: A. atroviolaceum exhibits organ-specific phytochemical diversity and potent antioxidant activity mediated through multiple molecular targets. The in silico analyses identified candidate compound\u2013target associations related to oxidative stress and inflammatory pathways, but these findings remain predictive and require biochemical and cell-based validation.<\/jats:p>","DOI":"10.3390\/life16081256","type":"journal-article","created":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T17:01:46Z","timestamp":1785344506000},"page":"1256","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["PTGS2-Based Network Pharmacology and Molecular Modeling Investigation of the Antioxidant Potential of Ethanolic Allium atroviolaceum Boiss. Extracts Across Plant Parts: Compositional Diversity, UHPLC-QTOF-IMS, and Experimental Validation"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2309-2601","authenticated-orcid":false,"given":"Mejdi","family":"Snoussi","sequence":"first","affiliation":[{"name":"Department of Biology, College of Science, University of Ha\u2019il, Ha\u2019il 81451, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emira","family":"Noumi","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, University of Ha\u2019il, Ha\u2019il 81451, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Manal Mohammed","family":"Alzahrani","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science, Al-Baha University, Al-Baha 65527, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2971-7593","authenticated-orcid":false,"given":"Khulood Fahad","family":"Alabbosh","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, University of Ha\u2019il, Ha\u2019il 81451, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qusai","family":"Alsenani","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, University of Ha\u2019il, Ha\u2019il 81451, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 55473, Saudi 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Jamal","family":"Siddiqui","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, University of Ha\u2019il, Ha\u2019il 81451, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6284-5664","authenticated-orcid":false,"given":"Riadh Ben","family":"Salah","sequence":"additional","affiliation":[{"name":"Laboratory of Microbial and Enzymatic Biotechnologies and Biomolecules (LBMEB), Center of Biotechnology of Sfax (CBS), Road of Sidi Mansour Km 6, Sfax 3018, Tunisia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Naourez","family":"Ktari","sequence":"additional","affiliation":[{"name":"Laboratory of Microbial and Enzymatic Biotechnologies and Biomolecules (LBMEB), Center of Biotechnology of Sfax (CBS), Road of Sidi Mansour Km 6, Sfax 3018, Tunisia"},{"name":"Higher Institute 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