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The new compounds were characterized by multinuclear NMR spectroscopy, mass spectrometry, IR and unequivocally by single crystal X\u2010ray diffraction studies for compound <jats:bold>1<\/jats:bold>. The cytotoxic activity of these derivatives was tested against a series of human cancer cell lines including human glioblastoma (<jats:bold>U\u2010251<\/jats:bold>), human prostatic adenocarcinoma (<jats:bold>PC\u20103<\/jats:bold>), human colorectal adenocarcinoma (<jats:bold>HCT\u201015<\/jats:bold>), human mammary adenocarcinoma (<jats:bold>MCF\u20107<\/jats:bold>), human chronic myelogenous leukemia (<jats:bold>K562<\/jats:bold>), and human lung adenocarcinoma (<jats:bold>SKLU\u20101<\/jats:bold>). Derivatives (<jats:bold>3<\/jats:bold>, X=Cl) and (<jats:bold>5<\/jats:bold>, X=I) showed promising cytotoxicity activities for leukemia adenocarcinoma (<jats:bold>K562<\/jats:bold>) and lung adenocarcinoma (<jats:bold>SKLU<\/jats:bold>). CI<jats:sub>50%<\/jats:sub> of <jats:bold>K562<\/jats:bold>: 11.72\u00b10.9\u2005\u03bcM (<jats:bold>3<\/jats:bold>) and 24.50\u00b11.0\u2005\u03bcM (<jats:bold>5<\/jats:bold>). CI<jats:sub>50%<\/jats:sub> of <jats:bold>SKLU<\/jats:bold>: 14.9\u00b10.8\u2005\u03bcM (<jats:bold>3<\/jats:bold>) and 46.0\u00b12.8\u2005\u03bcM (<jats:bold>5<\/jats:bold>). In addition, DNA docking simulations showed that all compounds interact with DNA through crosslink instrastrand p\u2010alkyl\u2010like interactions.<\/jats:p>","DOI":"10.1002\/cmdc.202200659","type":"journal-article","created":{"date-parts":[[2023,2,28]],"date-time":"2023-02-28T12:59:07Z","timestamp":1677589147000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Facile, Single\u2010Step Synthesis of a Series of D\u2010Ring Ethisterones Substituted with 1,4\u20101,2,3\u2010Triazoles: Preliminary Evaluation of Cytotoxic Activities"],"prefix":"10.1002","volume":"18","author":[{"given":"Daniel","family":"Canseco\u2010Gonz\u00e1lez","sequence":"first","affiliation":[{"name":"CONACYT-Laboratorio Nacional de Investigaci\u00f3n y Servicio Agroalimentario y Forestal Universidad Aut\u00f3noma Chapingo  Texcoco de Mora CP 56230 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Isaac","family":"Rodr\u00edguez\u2010Victoria","sequence":"additional","affiliation":[{"name":"CONACYT-Laboratorio Nacional de Investigaci\u00f3n y Servicio Agroalimentario y Forestal Universidad Aut\u00f3noma Chapingo  Texcoco de Mora CP 56230 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Teresa","family":"Apan\u2010Ram\u00edrez","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica Universidad Nacional Aut\u00f3noma de M\u00e9xico Circuito Exterior Ciudad Universitaria  M\u00e9xico D. 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