Novel nonsymmetrically benzimidazolium salts and their silver (I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities

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dc.contributor.authorRahali, Emna
dc.contributor.authorBoubakri, Lamia
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorMansour, Lamjed
dc.contributor.authorArfaoui, Youssef
dc.contributor.authorSauthier, Mathieu
dc.date.accessioned2026-04-04T13:34:55Z
dc.date.available2026-04-04T13:34:55Z
dc.date.issued2025
dc.departmentİnönü Üniversitesi
dc.description.abstractA series of unsymmetrically substituted N-heterocyclic carbene (NHC) precursors were synthesized from the action of 5,6-dimethylbenzimidazole or benzimidazole with various alkyl halides in DMF at 80 degrees C for 72 h . These compounds were used to synthesize NHC-silver(I) complexes (3) by reacting these NHC precursors with Ag2O in DMC.The prepared compounds were structurally verified by several spectroscopic techniques including 1H NMR, 13C NMR, FT-IR, LC-MS, and C, H, N analysis. The structures of the NHC precursors and their corresponding silver(I) complexes were also investigated theoretically using density functional theory (DFT) at the BLYP/TZ2P level to optimize geometries and assess electronic properties via Voronoi Deformation Density (VDD) charge analysis. Additionally, the newly synthesized ligands and silver(I) complexes were evaluated for their in vitro anticancer activity against three human cancer cell lines including hepatocellular carcinoma (HePG2), lung adenocarcinoma (A549) and breast adenocarcinoma (MCF7). Most of the newly synthesized silver(I) complexes exhibited better activity than the ligands, and the results have been compared with Cisplatin as a reference drug.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSP2024R75]
dc.description.sponsorshipThe authors extended their appreciation to the Researchers Supporting Project number (RSP2024R75) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.molstruc.2024.139947
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.orcid0000-0003-0110-9588
dc.identifier.orcid0009-0004-6534-8486
dc.identifier.orcid0000-0001-6325-0216
dc.identifier.orcid0000-0003-3201-3597
dc.identifier.scopus2-s2.0-85204202152
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.139947
dc.identifier.urihttps://hdl.handle.net/11616/109492
dc.identifier.volume1321
dc.identifier.wosWOS:001319994300001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250329
dc.subjectAnticancer activity
dc.subject6-dimethylbenzimidazole
dc.subjectN -Heterocyclic carbene
dc.subjectSilver complexes
dc.titleNovel nonsymmetrically benzimidazolium salts and their silver (I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities
dc.typeArticle

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