{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T03:41:07Z","timestamp":1790048467870,"version":"4.0.1"},"reference-count":54,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T00:00:00Z","timestamp":1765238400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008816","name":"University of Sri Jayewardenepura","doi-asserted-by":"publisher","award":["ASP\/01\/RE\/SCI\/2022\/13"],"award-info":[{"award-number":["ASP\/01\/RE\/SCI\/2022\/13"]}],"id":[{"id":"10.13039\/501100008816","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Marine Drugs"],"abstract":"<jats:p>Type 2 diabetes mellitus (T2DM) is a chronic metabolic disorder requiring safer and more effective therapeutic alternatives. This study investigates a novel fucoxanthin derivative isolated from the marine brown alga Chnoospora minima using a comprehensive in silico approach. Molecular docking revealed that the derivative exhibited higher binding affinities toward \u03b1-amylase (\u20139.4 kcal\/mol) and \u03b1-glucosidase (\u20138.0 kcal\/mol) compared to the reference drug acarbose (\u20138.5 and \u20137.4 kcal\/mol, respectively). Pharmacokinetic analysis predicted good intestinal absorption and P-gp inhibition (0.894) and moderate plasma clearance (7.864 mL\/min\/kg), while toxicity predictions classified it in toxicity class 3, with no respiratory or ocular toxicity. Drug-likeness evaluation showed only one Lipinski and one Veber rule violation, common for natural products. Molecular dynamics simulations conducted for 100 ns using NAMD 3.0 confirmed stable protein\u2013ligand complexes with average RMSD values of ~1.3 \u00c5 and ~1.8 \u00c5 for \u03b1-amylase and \u03b1-glucosidase, respectively, and consistent hydrogen bonding profiles. Structural analysis identified a substitution of the allene bond with an unsaturated ketone at the C8\u2032 position as a key contributor to enhanced enzyme interaction. The findings suggest that this fucoxanthin derivative is a promising natural candidate for T2DM therapy and warrants further investigation through lab experiments (in vitro and in vivo).<\/jats:p>","DOI":"10.3390\/md23120471","type":"journal-article","created":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T15:32:17Z","timestamp":1765380737000},"page":"471","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Molecular Docking and Dynamics Simulations Reveal the Antidiabetic Potential of a Novel Fucoxanthin Derivative from Chnoospora minima"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-8465-8683","authenticated-orcid":false,"given":"Sachini","family":"Sigera","sequence":"first","affiliation":[{"name":"Genetics & Molecular Biology Unit, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"},{"name":"Department of Zoology, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-0638-6264","authenticated-orcid":false,"given":"Kavindu D.","family":"Theekshana","sequence":"additional","affiliation":[{"name":"Department of Zoology, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sathmi G.","family":"Dinanja","sequence":"additional","affiliation":[{"name":"Genetics & Molecular Biology Unit, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pasindu","family":"Eranga","sequence":"additional","affiliation":[{"name":"Department of Zoology, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nayanatharie","family":"Karunathilake","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2893-8186","authenticated-orcid":false,"given":"Shamali","family":"Abeywardhana","sequence":"additional","affiliation":[{"name":"Department of Zoology, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1255-1101","authenticated-orcid":false,"given":"Laksiri","family":"Weerasinghe","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3277-4022","authenticated-orcid":false,"given":"Tharindu","family":"Senapathi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4788-6852","authenticated-orcid":false,"given":"Dinithi C.","family":"Peiris","sequence":"additional","affiliation":[{"name":"Genetics & Molecular Biology Unit, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"},{"name":"Department of Zoology, Faculty of Applied Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,12,9]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"6203","DOI":"10.1080\/07391102.2022.2104375","article-title":"Molecular dynamics simulations reveal the inhibitory mechanism of Withanolide A against \u03b1-glucosidase and \u03b1-amylase","volume":"41","author":"Oyewusi","year":"2023","journal-title":"J. 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