{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T03:05:28Z","timestamp":1789441528926,"version":"build-2803163510"},"reference-count":43,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T00:00:00Z","timestamp":1774224000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Scientific Research Deanship at University of Ha\u2019il\u2014Saudi Arabia","award":["RCP-24 193"],"award-info":[{"award-number":["RCP-24 193"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Life"],"abstract":"<jats:p>The present work set out to examine the antidiabetic capacity of Abelmoschus esculentus (okra) fruit extract through a combined experimental and computational framework. Enzyme inhibition assays were carried out against four metabolic targets, and IC50 values stood at 7.66 \u00b1 0.31 mg\/mL for alpha-glucosidase, 5.21 \u00b1 0.18 mg\/mL for alpha-amylase, 2.11 \u00b1 0.15 microg\/mL for DPP-4, and 9.17 \u00b1 0.54 mg\/mL for pancreatic lipase. The extract showed moderate-to-weak activity relative to standard inhibitors acarbose, sitagliptin, and orlistat. Sixteen drug-like phytochemicals obtained from the IMPPAT 2.0 database were docked against the crystal structures of all four tested enzymes (PDB: 8CB1, 5E0F, 2ONC, 1LPB). Alpha-Carotene, Vitamin E, and Spiraeoside emerged as the top-ranked compounds across all targets, with alpha-Carotene recording the strongest binding affinity of \u221211.1 kcal\/mol against pancreatic lipase, which was 4.2 kcal\/mol more negative than the positive control orlistat (\u22126.9 kcal\/mol). PLIP-based interaction profiling mapped out hydrogen bonds, hydrophobic contacts, pi-stacking, and salt bridges at the atomic level. Absorption, distribution, metabolism, and excretion (ADME) and toxicity screening of alpha-Carotene returned a favourable pharmacokinetic profile with predicted LD50 of 1510 mg\/kg (Class 4) and inactivity across most toxicity endpoints. A 100 ns molecular dynamics simulation of the pancreatic lipase-alpha\u2013Carotene complex, alongside the orlistat control, showed stable root mean square deviation (RMSD) (0.15\u20130.22 nm), a consistent Rg (~1.97 nm), and sustained hydrogen bonding throughout the trajectory. Free-energy landscape analysis revealed a well-defined single energy basin for alpha-Carotene, suggesting a thermodynamically stable binding conformation. These findings lay the molecular basis for using okra phytochemicals as adjunctive agents in diabetes management, though in vivo validation remains necessary.<\/jats:p>","DOI":"10.3390\/life16030530","type":"journal-article","created":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T13:07:06Z","timestamp":1774271226000},"page":"530","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Integrative Pharmacological and Computational Analysis of Abelmoschus esculentus Phytochemicals: Enzyme Inhibition, Molecular Docking, and Dynamics Simulation Against Key Antidiabetic Targets"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2452-3493","authenticated-orcid":false,"given":"Humera","family":"Banu","sequence":"first","affiliation":[{"name":"Department of Clinical Nutrition, College of Applied Medical Sciences, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2670-4607","authenticated-orcid":false,"given":"Eyad","family":"Al-Shammari","sequence":"additional","affiliation":[{"name":"Department of Clinical Nutrition, College of Applied Medical Sciences, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3377-2763","authenticated-orcid":false,"given":"Fevzi","family":"Bardakci","sequence":"additional","affiliation":[{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"},{"name":"Department of Biology, College of Science, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9283-2124","authenticated-orcid":false,"given":"Mitesh","family":"Patel","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics, Faculty of Engineering and Technology, Marwadi University, Rajkot 360003, Gujarat, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7080-6822","authenticated-orcid":false,"given":"Mohd","family":"Adnan","sequence":"additional","affiliation":[{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"},{"name":"Department of Biology, College of Science, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9325-6491","authenticated-orcid":false,"given":"Mohammad Idreesh","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Basic Health Sciences, College of Applied Medical Sciences, Qassim University, P.O. Box 6666, Buraydah 51452, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Noor","family":"AlFahhad","sequence":"additional","affiliation":[{"name":"Department of Family Medicine, College of Medicine, Qassim University, P.O. Box 6666, Buraydah 51452, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5333-9505","authenticated-orcid":false,"given":"Syed Amir","family":"Ashraf","sequence":"additional","affiliation":[{"name":"Department of Clinical Nutrition, College of Applied Medical Sciences, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, P.O. Box 2440, Ha\u2019il 55473, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1603","DOI":"10.1042\/CS20190492","article-title":"Impact of obesity-induced type 2 diabetes on long-term outcomes following stroke","volume":"133","author":"Bhaskar","year":"2019","journal-title":"Clin. Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"115544","DOI":"10.1016\/j.jep.2022.115544","article-title":"Effects of okra (Abelmoschus esculentus (L.) Moench) on glycemic markers in animal models of diabetes: A systematic review","volume":"298","author":"Sereno","year":"2022","journal-title":"J. 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