Design, Synthesis, Biological Evaluation and Molecular Docking Studies of a New Series of Maleimide Derivatives

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dc.authorid0000-0001-9755-6045
dc.authorid0000-0002-7442-5728
dc.contributor.authorEyilcim, Oznur
dc.contributor.authorGunay, Fulya
dc.contributor.authorNg, Yuk Yin
dc.contributor.authorAcan, Ozlem Ulucan
dc.contributor.authorTurgut, Zuhal
dc.contributor.authorGunkara, Omer Tahir
dc.date.accessioned2026-04-04T18:55:19Z
dc.date.available2026-04-04T18:55:19Z
dc.date.issued2024
dc.departmentİstanbul Bilgi Üniversitesi
dc.description.abstractA series of novel maleimide derivatives were synthesized, with various heterocyclic compounds serving as side chains in the synthesis process. The structural characteristics of these compounds were elucidated through the application of 1H-NMR spectroscopy, 13C-NMR (APT) spectroscopy, and high-resolution mass spectrometry (HRMS). The anti-cancer potential of these compounds was subsequently assessed in vitro, utilizing two distinct breast cancer cell lines, namely MDA-MB-231 and MCF-7, via MTT assay. Among the 12 newly synthesized compounds, 4 a, 4 b, 4 c, 4 d, 5 a, 5 b, 5 c and 5 d were determined to show the most promising anti-cancer activity against both breast cancer cell lines. Moreover, the morphological changes induced in the cells following a 24-hour incubation period with these compounds were observed using light microscopy. Additionally, molecular dynamics simulations were conducted to assess the stability of the bound conformations of the compounds to the target protein GSK-3 beta as obtained through molecular docking calculations. Twelve novel maleimide derivatives (4 a-e and 5 a-e) were synthesized. Their anticancer activities were evaluated against two different breast cancer cell lines (MCF-7 and MDA-MB-231). Molecular dynamics simulations in complex with GSK-3 beta were carried out to evaluate the stability of the interactions between the protein and the promising compounds. 5 a exhibits the most robust interactions with GSK-3 beta among the compounds. image
dc.description.sponsorshipYildiz Technical University Scientific Research Projects Coordination Unit [FBA-2022-4683]; TUBITAK
dc.description.sponsorshipWe gratefully acknowledge financial support of this work by the Yildiz Technical University Scientific Research Projects Coordination Unit (project no: FBA-2022-4683) and we thank to TUBITAK for their support.
dc.identifier.doi10.1002/open.202400058
dc.identifier.doi10.1002/open.202400058
dc.identifier.issn2191-1363
dc.identifier.issue12
dc.identifier.pmid39313991
dc.identifier.scopus2-s2.0-85204516429
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1002/open.202400058
dc.identifier.urihttps://hdl.handle.net/11411/10355
dc.identifier.volume13
dc.identifier.wosWOS:001318093000001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistryopen
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WoS_20260402
dc.snmzKA_Scopus_20260402
dc.subjectBreast Cancer
dc.subjectGsk-3 Beta Inhibitors
dc.subjectMaleimide Derivatives
dc.subjectMcf-7
dc.subjectMda-Mb-231
dc.titleDesign, Synthesis, Biological Evaluation and Molecular Docking Studies of a New Series of Maleimide Derivatives
dc.typeArticle

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