{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T20:26:55Z","timestamp":1792009615530,"version":"4.4.0"},"reference-count":49,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2025,5,27]],"date-time":"2025-05-27T00:00:00Z","timestamp":1748304000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"The General Directorate of Scientific Research and Technological Development (DGRSDT)","award":["B00L01EN250120220001"],"award-info":[{"award-number":["B00L01EN250120220001"]}]},{"name":"The General Directorate of Scientific Research and Technological Development (DGRSDT)","award":["2022-2024"],"award-info":[{"award-number":["2022-2024"]}]},{"name":"The General Directorate of Scientific Research and Technological Development (DGRSDT)","award":["51347WL"],"award-info":[{"award-number":["51347WL"]}]},{"name":"Thematic Research Agency in Health and Life Sciences\u2013ATRSSV","award":["B00L01EN250120220001"],"award-info":[{"award-number":["B00L01EN250120220001"]}]},{"name":"Thematic Research Agency in Health and Life Sciences\u2013ATRSSV","award":["2022-2024"],"award-info":[{"award-number":["2022-2024"]}]},{"name":"Thematic Research Agency in Health and Life Sciences\u2013ATRSSV","award":["51347WL"],"award-info":[{"award-number":["51347WL"]}]},{"name":"French-Algerian research project PHC TASSILI+","award":["B00L01EN250120220001"],"award-info":[{"award-number":["B00L01EN250120220001"]}]},{"name":"French-Algerian research project PHC TASSILI+","award":["2022-2024"],"award-info":[{"award-number":["2022-2024"]}]},{"name":"French-Algerian research project PHC TASSILI+","award":["51347WL"],"award-info":[{"award-number":["51347WL"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Mycobacterium tuberculosis, the infectious agent behind tuberculosis (TB), underscores the significance of targeting enzymes such as arabinosyltransferases in drug development efforts. Benzothiozinone derivatives, which have been assessed for their effectiveness against TB, present a promising avenue for treatment. Utilizing a high virtual screening quantitative structure\u2013activity relationship (QSAR-VS), a set of forty Benzothiozinone (C1\u2013C40) compounds were investigated to build a robust model with satisfactory performance metrics (R2 = 0.82, R2adj = 0.78, Ntest = 10, R2test = 0.70). This model enabled the creation of databases containing new derivatives for screening drug-like properties and predicting MIC activity in TB treatment. The best-scoring compounds were screened by molecular docking with Mycobacterium tuberculosis kinases A and B (PDB code: 6B2P) and validated by molecular dynamics simulations to elucidate the most stable drug\u2013protein interactions. Additionally, the MM-PBSA analysis shows that the strongest binding occurs in complexes X3, X4, and X6 with \u0394Gbind values of \u22128.2, \u221215.3, and \u221212.0 kcal\/mol, respectively. Our in silico study aims to prospect these new anti-tubercular drugs and their potential development through perspective in vitro and in vivo assays.<\/jats:p>","DOI":"10.3390\/ijms26115129","type":"journal-article","created":{"date-parts":[[2025,5,28]],"date-time":"2025-05-28T03:52:08Z","timestamp":1748404328000},"page":"5129","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Virtual Screening of Novel Benzothiozinone Derivatives to Predict Potential Inhibitors of Mycobacterium Tuberculosis Kinases 2D-QSAR, Molecular Docking, MM-PBSA Dynamics Simulations, and ADMET Properties"],"prefix":"10.3390","volume":"26","author":[{"given":"Abdelmadjid","family":"Guendouzi","sequence":"first","affiliation":[{"name":"Higher Normal School of Constantine ENS Assia Djebar Constantine, Ali Mendjeli, Constantine 25000, Algeria"},{"name":"Pharmaceutical Sciences Research Center CRSP, ZAM Ali Mendjeli, Constantine 25000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6093-6965","authenticated-orcid":false,"given":"Lotfi","family":"Belkhiri","sequence":"additional","affiliation":[{"name":"Pharmaceutical Sciences Research Center CRSP, ZAM Ali Mendjeli, Constantine 25000, Algeria"},{"name":"Laboratory of Mathematical and Subatomic Physics LPMS, University of Constantine 1 Fr\u00e8res Mentouri, Constantine 25017, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zakaria","family":"Slimani","sequence":"additional","affiliation":[{"name":"Faculty of Life Sciences and Nature, Hassiba Benbouali University of Chlef-UHBC, Ouled Far\u00e8s 02000, Algeria"},{"name":"Theoretical Physics Laboratory, Abou Bakr Belkaid University of Tlemcen, Tlemcen 13000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9476-0489","authenticated-orcid":false,"given":"Abdelkrim","family":"Guendouzi","sequence":"additional","affiliation":[{"name":"Laboratory of Chemistry, Synthesis, Properties, and Applications (LCSPA), University of Sa\u00efda, Sa\u00efda 20000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8973-0477","authenticated-orcid":false,"given":"Gautier","family":"Moroy","sequence":"additional","affiliation":[{"name":"Unit\u00e9 de Biologie Fonctionnelle et Adaptative, BFA, CNRS UMR 8251, INSERM ERLUniversit\u00e9 Paris Cit\u00e9, U1133, F-75013 Paris, France"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,5,27]]},"reference":[{"key":"ref_1","unstructured":"World Health Organization (2022). 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