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The molecular structure of complex <jats:bold>2\u2009b<\/jats:bold> was unambiguously determined by single\u2010crystal X\u2010ray diffraction, revealing that the metal center is situated in a slightly distorted square\u2010planar environment. Additionally, the acetoxy fragment at the <jats:italic>para<\/jats:italic>\u2010position of the phenyl ring was found to be present. The <jats:italic>in\u2005vitro<\/jats:italic> cytotoxic activity of all complexes was assessed on six human cancer cell lines. Notably, complex <jats:bold>2\u2009b<\/jats:bold> exhibited selective activity against K\u2010562 (chronic myelogenous leukemia) and MCF\u20107 (mammary adenocarcinoma) with IC<jats:sub>50<\/jats:sub> values of 7.32\u00b10.60\u2005\u03bcM and 14.36\u00b10.02\u2005\u03bcM, respectively. Furthermore, this compound showed negligible activity on the healthy cell line COS\u20107, highlighting the potential therapeutic application of <jats:bold>2\u2009b<\/jats:bold>. The cytotoxic evaluations were further complemented with molecular docking calculations to explore the potential biological targets of complex <jats:bold>2\u2009b<\/jats:bold>, revealing interactions with cluster differentiation protein 1a (CD1\u2005A, PDB: 1xz0) for K\u2010562 and with the progesterone receptor for MCF\u20107.<\/jats:p>","DOI":"10.1002\/cbdv.202400995","type":"journal-article","created":{"date-parts":[[2024,7,13]],"date-time":"2024-07-13T07:33:03Z","timestamp":1720855983000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Synthesis of <i>Para<\/i>\u2010Acetylated Functionalized Ni(II)\u2010POCOP Pincer Complexes and Their Cytotoxicity Evaluation Against Human Cancer Cell Lines"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-7316-4018","authenticated-orcid":false,"given":"Arturo","family":"S\u00e1nchez\u2010Mora","sequence":"first","affiliation":[{"name":"Instituto de Qu\u00edmica Universidad Nacional Aut\u00f3noma de M\u00e9xico  Circuito Exterior, Ciudad Universitaria Ciudad de M\u00e9xico C.P. 04510 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Edwin","family":"Bri\u00f1ez","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica Universidad Nacional Aut\u00f3noma de M\u00e9xico  Circuito Exterior, Ciudad Universitaria Ciudad de M\u00e9xico C.P. 04510 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alejandro","family":"Pico","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica Universidad Nacional Aut\u00f3noma de M\u00e9xico  Circuito Exterior, Ciudad Universitaria Ciudad de M\u00e9xico C.P. 04510 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8842-7003","authenticated-orcid":false,"given":"Lucero","family":"Gonz\u00e1lez\u2010Sebasti\u00e1n","sequence":"additional","affiliation":[{"name":"Universidad Aut\u00f3noma Metropolitana-Iztapalapa  Av. 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