{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:39:06Z","timestamp":1786117146637,"version":"build-2736575974"},"reference-count":25,"publisher":"SAGE Publications","license":[{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.sagepub.com\/page\/policies\/text-and-data-mining-license"}],"funder":[{"DOI":"10.13039\/100007675","name":"International Center for Genetic Engineering and Biotechnology","doi-asserted-by":"crossref","award":["ZAF\/HDI\/CRP\/024"],"award-info":[{"award-number":["ZAF\/HDI\/CRP\/024"]}],"id":[{"id":"10.13039\/100007675","id-type":"DOI","asserted-by":"crossref"}]},{"name":"National Research Foundation (NRF) Competitive Program for Rated Researchers Support","award":["SRUG2204193723"],"award-info":[{"award-number":["SRUG2204193723"]}]},{"name":"Directorate of Research and Postgraduate Support, Durban University of Technology"}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["Bioinform Biol Insights"],"published-print":{"date-parts":[[2026,8]]},"abstract":"<jats:p>\n                    The increasing global burden of Type 2 diabetes mellitus (T2DM) and the side effects of conventional drugs have driven the search for natural therapeutic alternatives. This study investigates the antidiabetic potential of South African essential oils \u2014 specifically\n                    <jats:italic toggle=\"yes\">Artemisia afra, Agathosma betulina, and Cymbopogon citratus<\/jats:italic>\n                    \u2014 which are traditionally used in diabetes treatment but lack comprehensive scientific validation. Using an integrated research framework: mining the phytochemical metabolites of the plant source from Dr. Duke\u2019s Phytochemical and Ethnobotanical Database and relevant literature; screening of metabolites using molecular docking and molecular dynamics (MD) to identify potential leads; and\n                    <jats:italic toggle=\"yes\">in vitro<\/jats:italic>\n                    enzymatic assays of the oils for \u03b1-amylase (AA) and \u03b1-glucosidase (AG) inhibition. Computational results identified quercetin-3,7-diglucoside (Q37DG), quercetin-7-O-glucoside (Q7G), and rutin as promising lead compounds. Notably, Q37DG demonstrated favorable inhibitory potential, with \u0394G\n                    <jats:sub>bind<\/jats:sub>\n                    values of -52.73 kcal\/mol for AA and -36.60 kcal\/mol for AG, exceeding the known inhibitor acarbose (-43.59 and -34.41 kcal\/mol, respectively). MD simulations further supported Q37DG\u2019s role in enhancing enzyme stability upon binding, indicating a competitive inhibition mechanism through strong interactions with catalytic residues such as ASP469 (AG) and ASP197 (AA). Genetic Algorithm-based Quantitative Structure-Activity Relationship (GA-QSAR) models predict impressive IC\n                    <jats:sub>50<\/jats:sub>\n                    values for Q37DG (3.47 \u03bcM for AG and 0.68 \u03bcM for AA) compared to acarbose (6.92 and 2.51 \u03bcM). Experimental\n                    <jats:italic toggle=\"yes\">in vitro<\/jats:italic>\n                    assays confirmed\n                    <jats:italic toggle=\"yes\">A. betulina<\/jats:italic>\n                    essential oil as the oil with the most activity (IC\n                    <jats:sub>50<\/jats:sub>\n                    = 6.02 \u03bcg\/ml for AA and 6.70 \u03bcg\/ml for AG). Surprisingly, the lead compounds identified via computational screening are reported constituents of\n                    <jats:italic toggle=\"yes\">A. betulina<\/jats:italic>\n                    , thereby validating the integrated data mining and in silico approach. This work promotes green chemistry by valuing indigenous plant resources and suggests that these leads warrant further investigation for nano-formulation and therapeutic development.\n                  <\/jats:p>","DOI":"10.1177\/11779322261455977","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T19:15:46Z","timestamp":1785870946000},"update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":0,"title":["Integrated in Silico and in Vitro Bioactivity Profiling of Selected South African Plant Constituents Against Carbohydrate-Metabolizing Enzymes for Type 2 Diabetes Therapy"],"prefix":"10.1177","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7220-3275","authenticated-orcid":false,"given":"Oluwaseye","family":"Adedirin","sequence":"first","affiliation":[{"name":"Durban University of Technology"},{"name":"Faculty of Applied Sciences"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saheed","family":"Sabiu","sequence":"additional","affiliation":[{"name":"Durban University of Technology"},{"name":"Faculty of Applied Sciences"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"179","published-online":{"date-parts":[[2026,8,4]]},"reference":[{"key":"e_1_3_6_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(24)02317-1"},{"key":"e_1_3_6_3_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M113.465211"},{"key":"e_1_3_6_4_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.sajb.2007.05.007"},{"key":"e_1_3_6_5_2","first-page":"194","article-title":"Essential oil of Cymbopogon citratus against diabetes: Validation by in vivo experiments and computational studies","volume":"5","author":"Bharti SK","year":"2013","unstructured":"Bharti SK, Kumar A, Prakash O, et al. Essential oil of Cymbopogon citratus against diabetes: Validation by in vivo experiments and computational studies. J Bioanal Biomed. 2013;5:194-203.","journal-title":"J Bioanal Biomed"},{"key":"e_1_3_6_6_2","doi-asserted-by":"publisher","DOI":"10.1155\/2013\/929074"},{"key":"e_1_3_6_7_2","volume-title":"Dr. Duke's phytochemical and ethnobotanical databases","author":"Duke JA","year":"1994","unstructured":"Duke JA. Dr. Duke's phytochemical and ethnobotanical databases; 1994."},{"key":"e_1_3_6_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.dib.2016.06.019"},{"key":"e_1_3_6_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2025.e42239"},{"key":"e_1_3_6_10_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"e_1_3_6_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2021.104483"},{"key":"e_1_3_6_12_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20290"},{"key":"e_1_3_6_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"e_1_3_6_14_2","doi-asserted-by":"publisher","DOI":"10.1007\/s40200-023-01249-7"},{"key":"e_1_3_6_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja983494x"},{"key":"e_1_3_6_16_2","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26164867"},{"key":"e_1_3_6_17_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.foodchem.2013.04.123"},{"key":"e_1_3_6_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.202401618"},{"key":"e_1_3_6_19_2","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202504161"},{"key":"e_1_3_6_20_2","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2023.2228423"},{"key":"e_1_3_6_21_2","doi-asserted-by":"publisher","DOI":"10.1039\/D3CP03492E"},{"key":"e_1_3_6_22_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-024-59489-3"},{"key":"e_1_3_6_23_2","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC02610J"},{"key":"e_1_3_6_24_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200802166"},{"key":"e_1_3_6_25_2","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.202200278"},{"key":"e_1_3_6_26_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jksus.2018.02.009"}],"container-title":["Bioinformatics and Biology Insights"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/11779322261455977","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/full-xml\/10.1177\/11779322261455977","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/11779322261455977","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T13:18:00Z","timestamp":1786022280000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.sagepub.com\/doi\/10.1177\/11779322261455977"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8]]},"references-count":25,"alternative-id":["10.1177\/11779322261455977"],"URL":"https:\/\/doi.org\/10.1177\/11779322261455977","relation":{},"ISSN":["1177-9322","1177-9322"],"issn-type":[{"value":"1177-9322","type":"print"},{"value":"1177-9322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8]]},"article-number":"11779322261455977"}}