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The designed compounds were synthesized and assessed for cytotoxicity on epithelial cancer cells lines (AGS, A\u2010431, MCF\u20107, MDA\u2010MB\u2010231) and epithelial non\u2010tumorigenic cell line (HaCaT). From this evaluation, derivative <jats:bold>6<\/jats:bold> was observed to exhibit higher cytotoxic potency (IC<jats:sub>50<\/jats:sub>) than gefitinib (reference drug) on three cancer cell lines (0.034\u2005\u03bcM in A\u2010431, 2.67\u2005\u03bcM in MCF\u20107, and 3.64\u2005\u03bcM in AGS) without showing activity on the non\u2010tumorigenic cell line (&gt;100\u2005\u03bcM). Furthermore, assessment of EGFR\u2010TKD inhibition by <jats:bold>6<\/jats:bold> showed a discreet difference compared to gefitinib. Additionally, <jats:bold>6<\/jats:bold> was used to conduct an in\u2005vivo anti\u2010inflammatory assay using the 12\u2010O\u2010tetradecanoylphorbol\u20103\u2010acetate (TPA) method, and it was shown to be 5 times more potent than ibuprofen. Molecular dynamics studies of EGFR\u2010TKD revealed interactions between compound <jats:bold>6<\/jats:bold> and M793. On the other hand, one significant interaction was observed for COX\u20102, involving S531. The RMSD graph indicated that the ligand remained stable in 50\u2005ns.<\/jats:p>","DOI":"10.1002\/cmdc.202300651","type":"journal-article","created":{"date-parts":[[2024,2,14]],"date-time":"2024-02-14T16:09:00Z","timestamp":1707926940000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Compounds Consisting of Quinazoline, Ibuprofen, and Amino Acids with Cytotoxic and Anti\u2010Inflammatory Effects"],"prefix":"10.1002","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-3658-1829","authenticated-orcid":false,"given":"Luis Roberto","family":"Gardu\u00f1o\u2010Villavicencio","sequence":"first","affiliation":[{"name":"Departamento de Farmacia Facultad de Qu\u00edmica Universidad Nacional Aut\u00f3noma de M\u00e9xico  Av. Universidad 3000, C.U. 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