{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T15:35:03Z","timestamp":1790868903238,"version":"4.1.0"},"reference-count":25,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2025,2,26]],"date-time":"2025-02-26T00:00:00Z","timestamp":1740528000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Young Scholar Science Foundation of China CDC","award":["2023A101"],"award-info":[{"award-number":["2023A101"]}]},{"name":"National Institute for Viral Disease Control and Prevention, Chinese Center for Disease Control and Prevention","award":["2023A101"],"award-info":[{"award-number":["2023A101"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>BCR-ABL1 kinase is a critical driver of chronic myeloid leukemia (CML) pathophysiology. The approval of allosteric inhibitor asciminib brings new hope for overcoming drug resistance caused by mutations in the ATP-binding site. To expand the chemical diversity of BCR-ABL1 kinase inhibitors with positive anti-tumor effect with asciminib, structure-based virtual screening and molecular dynamics simulations were employed to discover novel scaffolds. This approach led to the identification of a series of N-(2-acetamidobenzo[d]thiazol-6-yl)-2-phenoxyacetamide derivatives as new BCR-ABL1 inhibitors. The most potent compound, 10m, demonstrated inhibition of BCR-ABL-dependent signaling and showed an anti-tumor effect against K562 cells, with an IC50 value of 0.98 \u03bcM. Compound 10m displayed powerful synergistic anti-proliferation and pro-apoptotic effects when combined with asciminib, highlighting its potential as a promising lead for the development of potential BCR-ABL inhibitors.<\/jats:p>","DOI":"10.3390\/molecules30051065","type":"journal-article","created":{"date-parts":[[2025,2,26]],"date-time":"2025-02-26T04:46:37Z","timestamp":1740545197000},"page":"1065","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Discovery of N-(2-Acetamidobenzo[d]thiazol-6-yl)-2-phenoxyacetamide Derivatives as Novel Potential BCR-ABL1 Inhibitors Through Structure-Based Virtual Screening"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7209-0541","authenticated-orcid":false,"given":"Shuaixing","family":"Wang","sequence":"first","affiliation":[{"name":"National Institute for Viral Disease Control and Prevention, Chinese Center for Disease Control and Prevention, WHO Collaborating Centre for Reference and Research on Influenza, Key Laboratory for Medical Virology and Viral Diseases, National Health Commission, National Key Laboratory of Intelligent Tracking and Forecasting for Infectious Disease, Beijing 102206, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minyi","family":"Wang","sequence":"additional","affiliation":[{"name":"National Institute for Viral Disease Control and Prevention, Chinese Center for Disease Control and Prevention, WHO Collaborating Centre for Reference and Research on Influenza, Key Laboratory for Medical Virology and Viral Diseases, National Health Commission, National Key Laboratory of Intelligent Tracking and Forecasting for Infectious Disease, Beijing 102206, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zi","family":"Li","sequence":"additional","affiliation":[{"name":"National Institute for Viral Disease Control and Prevention, Chinese Center for Disease Control and Prevention, WHO Collaborating Centre for Reference and Research on Influenza, Key Laboratory for Medical Virology and Viral Diseases, National Health Commission, National Key Laboratory of Intelligent Tracking and Forecasting for Infectious Disease, Beijing 102206, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guofeng","family":"Xu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dayan","family":"Wang","sequence":"additional","affiliation":[{"name":"National Institute for Viral Disease Control and Prevention, Chinese Center for Disease Control and Prevention, WHO Collaborating Centre for Reference and Research on Influenza, Key Laboratory for Medical Virology and Viral Diseases, National Health Commission, National Key Laboratory of Intelligent Tracking and Forecasting for Infectious Disease, Beijing 102206, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,2,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1038\/nrc1567","article-title":"Mechanisms of BCR-ABL in the pathogenesis of chronic myelogenous leukaemia","volume":"5","author":"Ren","year":"2005","journal-title":"Nat. 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