Synthesis, molecular modeling, and biological evaluation of novel imatinib derivatives as anticancer agents

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dc.contributor.authorGünay, Fulya
dc.contributor.authorYin, Ng. Yuk
dc.contributor.authorUlucan, Özlem
dc.date.accessioned2022-11-11T08:53:08Z
dc.date.available2022-11-11T08:53:08Z
dc.date.issued2022
dc.description.abstractAbstract: Different derivatives of imatinib were synthesized by a 3-step reaction method. The structures of the new compounds were characterized by spectroscopic methods. For quantitative evaluation of the biological activity of the compounds, MTT assays were performed, where four BCR-ABL negative leukemic cell lines (Jurkat, Reh, Nalm-6 and Molt-4), one BCR-ABL positive cell line (K562), and one non-leukemic cell line (Hek293T) were incubated with various concentrations of the derivatives. Although imatinib was specifically designed for the BCR-ABL protein, our results showed that it was also effective on BCR-ABL negative cell lines except for Reh cell line. Compound 9 showed lowest IC50 values against Nalm-6 cells as 1.639 µM, also the values of Compound 10 for each cell were very close to imatinib. Molecular docking simulations suggest that except for compound 6, the compounds prefer a DFG-out conformation of the ABL kinase domain. Among them, compound 10 has the highest affinity for ABL kinase domain that is close to the affinity of imatinib. The common rings between compound 10 and imatinib adopt exactly the same conformation and same type of interactions in the ATP binding site with the ABL kinase domain. © TÜBİTAKen_US
dc.fullTextLevelFull Texten_US
dc.identifier.doi10.3906/kim-2107-23en_US
dc.identifier.issn1300-0527
dc.identifier.pmid38143894en_US
dc.identifier.scopus2-s2.0-85126085256en_US
dc.identifier.trdizinid529806en_US
dc.identifier.urihttps://hdl.handle.net/11411/4664
dc.identifier.urihttps://doi.org/10.3906/kim-2107-23
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/529806en_US
dc.identifier.wosWOS:000736525000001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakTR-Dizinen_US
dc.indekslendigikaynakPubMeden_US
dc.issue1en_US
dc.language.isoenen_US
dc.nationalInternationalen_US
dc.numberofauthors6en_US
dc.pages86 - 102en_US
dc.publisherTUBITAKen_US
dc.relation.ispartofTurkish Journal of Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAnti-cancer agentsen_US
dc.subjectBCR-ABL inhibitorsen_US
dc.subjectImatinib derivativesen_US
dc.subjectLeukemiaen_US
dc.subjectMolecular dockingen_US
dc.subjectTyrosine kinase inhibitorsen_US
dc.titleSynthesis, molecular modeling, and biological evaluation of novel imatinib derivatives as anticancer agentsen_US
dc.typeArticleen_US
dc.volume46en_US

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