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Experimental characterization was performed using FT\u2010IR, FT\u2010Raman, XRD, and UV\u2013Vis techniques, while quantum chemical studies were carried out at the DFT\/B3LYP\/6\u2010311++G(d,p) level. The simulated XRD pattern and calculated vibrational frequencies agreed well with the experimental results, validating the molecular structure. Electronic features were explored using MEP mapping and Mulliken population analysis, which revealed charge distributions and reactive regions. UV\u2013Vis absorption bands were examined experimentally and reproduced using TD\u2010DFT. NBO analysis identified intramolecular interactions supporting the molecule's bioactive potential. Hirshfeld surface analysis and fingerprint plots provided further insight into intra\u2010 and intermolecular contacts, while topological descriptors, including ELF, LOL, and RDG clarified bonding characteristics. Molecular docking studies against breast cancer\u2010related proteins revealed binding affinities ranging from \u22126.9 to \u22126.6\u00a0kcal\/mol. Molecular dynamics simulations demonstrated stable ligand\u2013protein complexes, and ADMET predictions indicated favorable pharmacokinetic and toxicity profiles. The cytotoxicity of BTA was evaluated using the MCF\u20107 breast cancer cell line, yielding an IC\n                    <jats:sub>50<\/jats:sub>\n                    value of 14.15\u00a0\u00b5g\/mL, which indicates favorable anticancer activity. Taken together, the combined spectroscopic, computational, docking, dynamics, and pharmacological findings highlight BTA as a promising anti\u2010breast cancer candidate, showing comparable potential to the standard drug anastrozole.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202502998","type":"journal-article","created":{"date-parts":[[2026,2,3]],"date-time":"2026-02-03T13:37:36Z","timestamp":1770125856000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Spectroscopic, Quantum Chemical, Docking, and Simulation Studies of a Benzothiazole\u2010Based Derivative With Anti\u2010Breast Cancer Potential"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-0373-5370","authenticated-orcid":false,"given":"N.","family":"Siva Jyothi","sequence":"first","affiliation":[{"name":"Department of Physics Periyar Maniammai Institute of Science and Technology  Thanjavur India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2586-6620","authenticated-orcid":false,"given":"J.","family":"Senthil Kumar","sequence":"additional","affiliation":[{"name":"PG &amp; Research Department of Physics Thanthai Periyar Government Arts and Science College  Tiruchirappalli India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7089-1086","authenticated-orcid":false,"given":"Abdelatif","family":"Messaoudi","sequence":"additional","affiliation":[{"name":"Laboratory of Materials Chemistry and the Living: Activity &amp; Reactivity (LCMVAR) Department of Chemistry Faculty of Matter Sciences University of Batna 1  Batna Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-4089-0775","authenticated-orcid":false,"given":"S.","family":"Sumathi","sequence":"additional","affiliation":[{"name":"Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-9422-4350","authenticated-orcid":false,"given":"N.","family":"Karthik","sequence":"additional","affiliation":[{"name":"Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7763-4659","authenticated-orcid":false,"given":"S.","family":"Jeyavijayan","sequence":"additional","affiliation":[{"name":"Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,2,3]]},"reference":[{"key":"e_1_2_14_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s44371\u2010025\u201000136\u20109"},{"key":"e_1_2_14_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.micres.2025.128293"},{"key":"e_1_2_14_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c07153"},{"key":"e_1_2_14_5_1","doi-asserted-by":"publisher","DOI":"10.1080\/14756366.2019.1698036"},{"key":"e_1_2_14_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/ardp.202400259"},{"key":"e_1_2_14_7_1","doi-asserted-by":"publisher","DOI":"10.3797\/scipharm.1204\u201027"},{"key":"e_1_2_14_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2023.121598"},{"key":"e_1_2_14_9_1","doi-asserted-by":"publisher","DOI":"10.22146\/ijc.95838"},{"key":"e_1_2_14_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2020.129148"},{"key":"e_1_2_14_11_1","unstructured":"M. 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