{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T21:21:08Z","timestamp":1792185668659,"version":"4.4.0"},"reference-count":41,"publisher":"SAGE Publications","license":[{"start":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T00:00:00Z","timestamp":1772064000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T00:00:00Z","timestamp":1772064000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.sagepub.com\/page\/policies\/text-and-data-mining-license"}],"funder":[{"DOI":"10.13039\/501100006706","name":"Tampereen Tuberkuloosis\u00e4\u00e4ti\u00f6","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100006706","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["Bioinform Biol Insights"],"published-print":{"date-parts":[[2026,3]]},"abstract":"<jats:p>\n                    Carbonic anhydrases in\n                    <jats:italic toggle=\"yes\">Mycobacterium tuberculosis<\/jats:italic>\n                    are increasingly recognized as promising therapeutic targets in drug-resistant tuberculosis. In this study, a homology model of \u03b2-carbonic anhydrase was developed using the closely related\n                    <jats:italic toggle=\"yes\">Mycobacterium marinum<\/jats:italic>\n                    sequence as a structural basis. A focused antituberculosis compound library was screened, identifying 2 ligands, F2686-0257 and F1011-1367, with strong binding affinities and distinct interaction patterns. Molecular dynamics simulations more than 100 ns confirmed stable backbones and conserved binding pockets, with F2686-0257 stabilized by aromatic anchoring and F1011-1367 by polar interactions. Structure-activity relationship analysis highlighted rigid aromatic scaffolds, controlled molecular size, and balanced polarity as favorable features. In\n                    <jats:italic toggle=\"yes\">M marinum<\/jats:italic>\n                    growth assays, F2686-0257 inhibited bacterial proliferation at 100 \u00b5M and enhanced rifampicin activity, whereas F1011-1367 showed weaker inhibition without synergy. The compounds also showed favorable ADMET and drug-likeliness properties. These results support \u03b2-carbonic anhydrase as a viable target and provide scaffolds for the rational development of novel antitubercular agents.\n                  <\/jats:p>","DOI":"10.1177\/11779322261427120","type":"journal-article","created":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T23:11:08Z","timestamp":1772147468000},"update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":1,"title":["Computational and Experimental Characterization of\n                    <i>Mycobacterium marinum<\/i>\n                    \u03b2-Carbonic Anhydrase Inhibitors"],"prefix":"10.1177","volume":"20","author":[{"given":"Niaz","family":"Morshed","sequence":"first","affiliation":[{"name":"Department of Pharmacy, Faculty of Pharmacy, University of Dhaka, Dhaka, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Selim","family":"Reza","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Technology, Faculty of Pharmacy, University of Dhaka, Dhaka, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ratul","family":"Bhowmik","sequence":"additional","affiliation":[{"name":"Faculty of Medicine and Health Technology, Tampere University, Tampere, Finland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6938-7835","authenticated-orcid":false,"given":"Ashok","family":"Aspatwar","sequence":"additional","affiliation":[{"name":"Faculty of Medicine and Health Technology, Tampere University, Tampere, Finland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"179","published-online":{"date-parts":[[2026,2,26]]},"reference":[{"key":"e_1_3_3_2_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-024-00897-5"},{"key":"e_1_3_3_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.clinme.2024.100017"},{"key":"e_1_3_3_4_2","doi-asserted-by":"publisher","DOI":"10.1101\/gr.075069.107"},{"key":"e_1_3_3_5_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-30152-y"},{"key":"e_1_3_3_6_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1462-5822.2008.01133.x"},{"key":"e_1_3_3_7_2","first-page":"5","article-title":"Mycobacterium marinum","author":"Aubry A","year":"2017","unstructured":"Aubry A, Mougari F, Reibel F, Cambau E. Mycobacterium marinum. Microbiology Spectrum. 2017;5.","journal-title":"Microbiology Spectrum"},{"key":"e_1_3_3_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-323-55512-8.00064-8"},{"key":"e_1_3_3_9_2","article-title":"Cutaneous Mycobacterium marinum infection (fish tank granuloma) in a renal transplant recipient: case report and literature review","volume":"11","author":"Assiri A","year":"2019","unstructured":"Assiri A, Euvrard S, Kanitakis J, Assiri A, Euvrard S, Kanitakis J. Cutaneous Mycobacterium marinum infection (fish tank granuloma) in a renal transplant recipient: case report and literature review. 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