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Determination of the interactions of a schiff base with different targets via molecular docking and cytotoxic activity studiesTürkmenoğlu, BurçinBayar, İremKökbudak, ZülbiyeAkkoc, SenemCancerCytotoxic activityMolecular dockingSchiff base1 (4 chlorobenzylideneamino) 5 benzoyl 4 phenylpyrimidin 2(1h) oneamino acidcisplatincytotoxic agentepidermal growth factor receptorepidermal growth factor receptor 2ligandprotein tyrosine kinasepyrimidine derivativeunclassified drugvasculotropin receptor 2antineoplastic activityArticlecell proliferationcell survivalcell viabilitycomputer modelcontrolled studycrystal structureDLD-1 cell linedrug absorptiondrug binding sitedrug cytotoxicitydrug distributiondrug excretiondrug metabolismThe pyrimidine nucleus is a vital pharmacophore that exhibits excellent pharmacological activity. A Schiff base containing a pyrimidine nucleus was obtained in two steps. This compound was assessed on the human prostate (PC3) and liver (HepG2) cancer cell lines using the MTT method. The prepared compound 3 was determined to have a high cytotoxic effect towards prostate cancer with an IC50 value of 9.32 μM. Since experimental prostate and liver cancer studies were examined, the molecular docking study's target structures were determined accordingly. In molecular docking studies, compound 3 interacted in silico with the crystal structure of the human HER2 kinase domain (PDB Id: 3PP0), the crystal structure of VEGFR-2 (PDB Id: 4ASD), and the crystal structure of EGFR tyrosine kinase (PDB Id: 4HJO), respectively. As a result of these interactions, binding energy values were calculated, and binding modes were determined. Additional in vitro and in vivo experiments targeting other cancer cell lines will provide deeper insight into the anticancer spectrum of this compound and new studies on this compound will be planned in the following years. Furthermore, optimizing and studying such pyrimidine-based Schiff base compounds for improved selectivity and potency against prostate cancer is also considered to be valuable as it may increase the potential to capture potential drug candidates. © 2024 Indian Chemical SocietyElsevier B.V.2024Articlehttps://rdlopen.rawdatalibrary.net/r/ebyu/11350https://doi.org/10.1016/j.jics.2024.1014010019-4522enJournal of the Indian Chemical Societyinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://ebyu-rdlopen.rawdatalibrary.net/tr/items/ebyu/11350