{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T04:15:04Z","timestamp":1793506504044,"version":"4.5.0"},"reference-count":53,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2026,1,5]],"date-time":"2026-01-05T00:00:00Z","timestamp":1767571200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006013","name":"UAEU through the UAEU-UOS","doi-asserted-by":"publisher","award":["G00005017"],"award-info":[{"award-number":["G00005017"]}],"id":[{"id":"10.13039\/501100006013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006013","name":"UAEU through the UAEU-UOS","doi-asserted-by":"publisher","award":["G00004400"],"award-info":[{"award-number":["G00004400"]}],"id":[{"id":"10.13039\/501100006013","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Background\/Objectives: Diabetes mellitus is a serious global disease characterized by chronic hyperglycemia, resulting from defects in insulin secretion, insulin action, or both. It represents a major health concern affecting millions of people worldwide. This condition can lead to severe complications significantly affecting patients\u2019 quality of life. Due to the limitations and side effects of current therapies, the search for safer and more effective antidiabetic agents, particularly from natural sources, has gained considerable attention. This study investigates the antidiabetic potential of seaweed-derived compounds through structure-based virtual screening targeting \u03b1-glucosidase. Methods: A library of compounds derived from the Seaweed Metabolite Database was subjected to a hierarchical molecular docking protocol against \u03b1-glucosidase. Extra Precision (XP) docking was employed to identify the top-ranked ligands based on their binding affinities. Drug-likeness was assessed according to Lipinski\u2019s Rule of Five, followed by pharmacokinetic and toxicity predictions to evaluate ADMET properties. Density Functional Theory (DFT) calculations were performed to analyze the electronic properties and chemical reactivity of the selected compounds. Furthermore, molecular dynamics simulations were carried out to examine the stability and dynamic behavior of the ligand\u2013enzyme complexes. Results: Following XP docking and ADMET prediction, four promising compounds were selected: Colensolide A, Rhodomelol, Callophycin A, and 7-(2,3-dibromo-4,5-dihydroxybenzyl)-3,7-dihydro-1H-purine-2,6-dione. Molecular dynamics simulations further confirmed the structural stability and strong binding interactions of these compounds within the \u03b1-glucosidase active site. Conclusions: This investigation demonstrated the important role of seaweed-derived compounds in inhibiting \u03b1-glucosidase activity. Further experimental validation is warranted to confirm their biological activity and therapeutic potential.<\/jats:p>","DOI":"10.3390\/ph19010098","type":"journal-article","created":{"date-parts":[[2026,1,5]],"date-time":"2026-01-05T16:07:07Z","timestamp":1767629227000},"page":"98","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Structure-Based Virtual Screening and In Silico Evaluation of Marine Algae Metabolites as Potential \u03b1-Glucosidase Inhibitors for Antidiabetic Drug Discovery"],"prefix":"10.3390","volume":"19","author":[{"given":"Bouchra","family":"Rossafi","sequence":"first","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, Casablanca 20100, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9183-6951","authenticated-orcid":false,"given":"Oussama","family":"Abchir","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, Casablanca 20100, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fatimazahra","family":"Guerguer","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, Casablanca 20100, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5796-7170","authenticated-orcid":false,"given":"Kasim Sakran","family":"Abass","sequence":"additional","affiliation":[{"name":"Department of Physiology, Biochemistry and, Pharmacology, College of Veterinary Medicine, University of Kirkuk, Kirkuk 36001, Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8406-8533","authenticated-orcid":false,"given":"Imane","family":"Yamari","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, Casablanca 20100, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M\u2019hammed","family":"El Kouali","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, Casablanca 20100, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1766-4471","authenticated-orcid":false,"given":"Abdelouahid","family":"Samadi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, United Arab Emirates University, Al Ain P.O. Box 15551, United Arab Emirates"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2344-5101","authenticated-orcid":false,"given":"Samir","family":"Chtita","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, Casablanca 20100, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,1,5]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"American Diabetes Association Professional Practice Committee, ElSayed, N.A., McCoy, R.G., Aleppo, G., Balapattabi, K., and Beverly, E.A. (2025). 2. Diagnosis and Classification of Diabetes: Standards of Care in Diabetes\u20142025. 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