{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,17]],"date-time":"2026-06-17T13:18:49Z","timestamp":1781702329710,"version":"3.54.5"},"reference-count":39,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T00:00:00Z","timestamp":1770940800000},"content-version":"vor","delay-in-days":12,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100007446","name":"King Khalid University","doi-asserted-by":"publisher","award":["CL\/PRI\/RP\/10"],"award-info":[{"award-number":["CL\/PRI\/RP\/10"]}],"id":[{"id":"10.13039\/501100007446","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2026,2]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Diabetes mellitus (DM) is a metabolic condition commonly marked by increased blood glucose levels and effectively managed with \u03b1\u2010glucosidase inhibitors. In this study, a novel series of 7\u2010bromochromone\u2010based thiosemicarbazones\n                    <jats:bold>4(a\u2010r)<\/jats:bold>\n                    was synthesized and assessed for their \u03b1\u2010glucosidase inhibition. All the compounds demonstrated excellent inhibitory potential with IC\n                    <jats:sub>50<\/jats:sub>\n                    values in the range of 97.87\u2009\u00b1\u20090.01\u2009\u03bcM\u2014353.34\u2009\u00b1\u20090.06\u2009\u03bcM, vastly outperforming the standard inhibitor acarbose (IC\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u2009871.40\u2009\u00b1\u20091.24\u2009\u03bcM). Compound\n                    <jats:bold>4h<\/jats:bold>\n                    , bearing a 2,3\u2010dichlorophenyl substituent, showed the highest potency (97.87\u2009\u00b1\u20090.01\u2009\u03bcM). Molecular docking and molecular dynamics (MD) simulations were conducted to investigate the binding interactions of these compounds within the \u03b1\u2010glucosidase active site. Among the synthesized compounds,\n                    <jats:bold>4h<\/jats:bold>\n                    demonstrated the most favorable docking configuration and stable binding interactions, suggesting its potential as a lead candidate in the development of novel antidiabetic agents.\n                  <\/jats:p>","DOI":"10.1111\/cbdd.70267","type":"journal-article","created":{"date-parts":[[2026,2,13]],"date-time":"2026-02-13T09:06:08Z","timestamp":1770973568000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Integrated Experimental and Computational Investigation of 7\u2010Bromoochromone Thiosemicarbazones as \u03b1\u2010Glucosidase Inhibitors"],"prefix":"10.1111","volume":"107","author":[{"given":"Eshah","family":"Shahzadi","sequence":"first","affiliation":[{"name":"Institute of Chemical Sciences Bahauddin Zakariya University  Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Uzma","family":"Ghaffar","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences Bahauddin Zakariya University  Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ajmal","family":"Khan","sequence":"additional","affiliation":[{"name":"Natural and Medical Sciences Research Centre University of Nizwa  Nizwa Sultanate of Oman"},{"name":"Department of Chemical and Biological Engineering, College of Engineering Korea University  Seoul Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mariya","family":"al\u2010Rashida","sequence":"additional","affiliation":[{"name":"Department of Chemistry Forman Christian College (A Chartered University)  Lahore Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mostafa A.","family":"Ismail","sequence":"additional","affiliation":[{"name":"Central Labs, King Khalid University  Abha Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-8389-6478","authenticated-orcid":false,"given":"Talha","family":"Islam","sequence":"additional","affiliation":[{"name":"Department of Chemistry Forman Christian College (A Chartered University)  Lahore Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eiman","family":"Ejaz","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences Bahauddin Zakariya University  Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3165-929X","authenticated-orcid":false,"given":"Rima D.","family":"Alharthy","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Science &amp; Arts College, Rabigh Branch King Abdulaziz University  Rabigh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0815-5942","authenticated-orcid":false,"given":"Ahmed","family":"Al\u2010Harrasi","sequence":"additional","affiliation":[{"name":"Natural and Medical Sciences Research Centre University of Nizwa  Nizwa Sultanate of Oman"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7739-2837","authenticated-orcid":false,"given":"Sobhi M.","family":"Gomha","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Islamic University of Madinah  Madinah Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zahid","family":"Shafiq","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences Bahauddin Zakariya University  Multan Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,2,13]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2022.106058"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms241612812"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2022.107642"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2023.106739"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2018.04.002"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuro.2018.02.017"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2022.106276"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules29122850"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/ardp.70034"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.137828"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5NJ00734H"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26175273"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2022.134774"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2023.115957"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01202"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.138459"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.136205"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2019.01.023"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.2174\/0113816128302667240422110226"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.135279"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2022.121276"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-31080-2"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytol.2023.06.001"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2025.118301"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-021-10310-7"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-025-90156-3"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2024.107783"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-19975-y"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2025.108338"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.131683"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2024.116589"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1080\/10426507.2022.2099857"},{"key":"e_1_2_10_34_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27206921"},{"key":"e_1_2_10_35_1","doi-asserted-by":"publisher","DOI":"10.1080\/14756366.2025.2580515"},{"key":"e_1_2_10_36_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2017.05.007"},{"key":"e_1_2_10_37_1","doi-asserted-by":"publisher","DOI":"10.3892\/etm.2021.10607"},{"key":"e_1_2_10_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2022.106049"},{"key":"e_1_2_10_39_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.3c01315"},{"key":"e_1_2_10_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.arabjc.2023.105279"}],"container-title":["Chemical Biology &amp; Drug Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cbdd.70267","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1111\/cbdd.70267","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cbdd.70267","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,12]],"date-time":"2026-04-12T11:54:42Z","timestamp":1775994882000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1111\/cbdd.70267"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2]]},"references-count":39,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2026,2]]}},"alternative-id":["10.1111\/cbdd.70267"],"URL":"https:\/\/doi.org\/10.1111\/cbdd.70267","archive":["Portico"],"relation":{},"ISSN":["1747-0277","1747-0285"],"issn-type":[{"value":"1747-0277","type":"print"},{"value":"1747-0285","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2]]},"assertion":[{"value":"2025-11-24","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-01-30","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-02-13","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70267"}}