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The study used the original ligand phosphate\u2010adenosine\u20105\u2032\u2010diphosphateas (PAP) of palmitoyltransferase (DHHC) as the lead compound, designed and synthesized two series of pyrazolo[3,4\u2010\n                    <jats:italic>d<\/jats:italic>\n                    ]pyrimidine derivatives as DHHC inhibitors. Among them, compound\n                    <jats:bold>C9<\/jats:bold>\n                    displayed superior DHHC inhibitory activity compared with PAP, and the best antiproliferative activity against MC38 cells with low toxicity. In vitro, it manifested excellent abilities in inhibiting cancer cell migration and invasion, promoting cancer cell apoptosis, and arresting the cells in the G\n                    <jats:sub>0<\/jats:sub>\n                    \/G\n                    <jats:sub>1<\/jats:sub>\n                    phase. Molecular docking studies showed that\n                    <jats:bold>C9<\/jats:bold>\n                    could occupy the PAP binding site and enhance interactions with surrounding amino acid residues. Molecular dynamics simulations showed that\n                    <jats:bold>C9<\/jats:bold>\n                    could stably bind to DHHC. These findings highlight the potential of\n                    <jats:bold>C9<\/jats:bold>\n                    as a novel and potent palmitoyltransferase inhibitor that deserves further investigation.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202501311","type":"journal-article","created":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T12:44:29Z","timestamp":1772973869000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Design, Synthesis, and Bioactivity Evaluation of a Palmitoyltransferase Inhibitor Based on the PAP Structure"],"prefix":"10.1002","volume":"23","author":[{"given":"Yibo","family":"Zhang","sequence":"first","affiliation":[{"name":"Key Laboratory of Pharmaceutical Quality Control of Hebei Province College of Pharmaceutical Sciences Hebei University  Baoding 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