Synthesis, characterization, and anticancer potential of novel NHC ligands and their selenium complexes: a combined in vitro and in silico investigation

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dc.contributor.authorBoualia, Boutheina
dc.contributor.authorSandeli, Abd el-Krim
dc.contributor.authorEvren, Enes
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorKarci, Huseyin
dc.contributor.authorDundar, Muhammed
dc.contributor.authorOzdemir, Ilknur
dc.date.accessioned2026-04-04T13:34:40Z
dc.date.available2026-04-04T13:34:40Z
dc.date.issued2025
dc.departmentİnönü Üniversitesi
dc.description.abstractWe report herein the efficient synthesis of new benzimidazolium salts (A1-A6) and their corresponding selenium-NHC complexes (B1-B6), along with the evaluation of their cytotoxicity profiles against two cancer cell lines (HCT116 and SH-SY5Y) and one normal cell line (BEAS-2B). The findings revealed that the benzimidazolium salts (A1-A6) exhibited significantly higher cytotoxicity toward all tested cell lines compared to their selenium derivatives (B1-B6). Among them, compounds A3, A4, and A5 showed the most potent cytotoxic effects, with IC50 values ranging from 3.09 to 26.12 mu M, approximately ten times lower than that of cisplatin. However, these compounds also exhibited relatively low IC50 values in normal BEAS-2B cells, although still higher than those observed in the cancer cell lines, indicating a preferential cytotoxicity toward cancer cells. Structure-activity relationship analysis revealed that the benzimidazolium core acts as the pharmacophore of these compounds, while substitution on the aromatic ring-particularly with bulky groups-enhances cytotoxicity. Conversely, incorporation of the selenium atom was found to markedly reduce or even eliminate cytotoxicity up to concentrations of 800 mu M. Further in silico studies were conducted to gain a deeper understanding of the molecular structures and chemical reactivity of these compounds. In addition, molecular docking studies against PARP-1 and tubulin highlighted the strong inhibitory potential of the most active compounds (A3, A4, and A5) toward both targets, suggesting their potential involvement in the observed cytotoxic effects. Overall, these investigations propose benzimidazolium salts A3, A4, and A5 as promising anticancer agents and highlight the selenium derivatives as non-toxic selenium-based NHC complexes. Further studies should be undertaken to optimize the biological activity of these compounds and to enhance their selectivity toward cancer cells.
dc.description.sponsorshipIdot;nn niversitesi [FBA-2025-4374]
dc.description.sponsorshipThe authors greatly acknowledge financial support from the & Idot;nonu University Research Fund (Project No: FBA-2025-4374) for this work. The supercomputing resources used in this work were supported by the HPC of UCI-UFMC (Unite de Calcul Intesif of the University Freres Mentouri Constantine 1).
dc.identifier.doi10.1039/d5ra08393a
dc.identifier.endpage424
dc.identifier.issn2046-2069
dc.identifier.issue1
dc.identifier.orcid0000-0002-8566-8979
dc.identifier.orcid0000-0001-6325-0216
dc.identifier.orcid0000-0001-6325-0216
dc.identifier.orcid0000-0003-3201-3597
dc.identifier.orcid0000-0001-6509-2012
dc.identifier.orcid0000-0003-3484-2137
dc.identifier.orcid0000-0002-5709-1623
dc.identifier.pmid41488505
dc.identifier.scopus2-s2.0-105026346733
dc.identifier.scopusqualityQ1
dc.identifier.startpage409
dc.identifier.urihttps://doi.org/10.1039/d5ra08393a
dc.identifier.urihttps://hdl.handle.net/11616/109309
dc.identifier.volume16
dc.identifier.wosWOS:001652347700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofRsc Advances
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250329
dc.subjectInhibitor
dc.subjectChemistry
dc.subjectAbt-888
dc.titleSynthesis, characterization, and anticancer potential of novel NHC ligands and their selenium complexes: a combined in vitro and in silico investigation
dc.typeArticle

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