Novel Ag(I)-NHC complex: synthesis, in vitro cytotoxic activity, molecular docking, and quantum chemical studies

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dc.authoridÜstün, Elvan/0000-0002-0587-7261
dc.authoridŞAHİN-BÖLÜKBAŞI, Serap/0000-0003-1057-2558
dc.authoridSERDAROGLU, Goncagul/0000-0001-7649-9168
dc.authorwosidÜstün, Elvan/HJB-1157-2022
dc.authorwosidŞAHİN-BÖLÜKBAŞI, Serap/ABJ-7836-2022
dc.authorwosidSerdaroğlu, Goncagül/ADT-1750-2022
dc.authorwosidŞAHİN, Neslihan/F-6402-2019
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorSahin, Neslihan
dc.contributor.authorSahin-Bolukbasi, Serap
dc.contributor.authorUstun, Elvan
dc.date.accessioned2024-08-04T20:50:24Z
dc.date.available2024-08-04T20:50:24Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe importance of organometallic complexes in cancer biology has attracted attention in recent years. In this paper, we look for the in vitro cytotoxic capability of novel benzimidazole-based N-heterocyclic carbene (NHC) precursor (1) and its Ag(I)-NHC complex (2). For this purpose, these novel Ag(I)-NHC complex (2) was characterized by spectroscopic techniques (H-1, C-13{H-1} nuclear magnetic resonance (NMR), and Fourier-transform infrared spectroscopy (FT-IR)). Then, in vitro cytotoxic activities of NHC precursor (1) and Ag(I)-NHC complex (2) were investigated against MCF-7, MDA-MB-231 human breast, DU-145 prostate cancer cells, and L-929 healthy cells using MTT assay for 24, 48, and 72 h incubation times. Ag(I)-NHC complex (2) showed promising in vitro cytotoxic activity against all cell lines for three incubation times, with IC50 values lower than 5 mu M. It was also determined that (NHC) precursor (1) were lower in vitro cytotoxic activity than Ag(I)-NHC complex (2) against all cell lines. Selectivity indexes (SIs) of Ag(I)-NHC complex (2) against cancer cells were found higher than 2 for 24 and 48 h incubation time. Besides, the electronic structure and spectroscopic data of the newly synthesized precursor and its Ag-complex have been supported by density functional theory (DFT) calculations and molecular docking analysis. After, the anticancer activity of these compounds has been discussed considering the results of the frontier molecular orbital analysis. We hope that the obtained results from the experiments and computational tools will bring a new perspective to cancer research in terms of supported by quantum chemical calculations.en_US
dc.description.sponsorshipSivas Cumhuriyet University, Scientific Research Projects Department [CUBAP: EGT-086]en_US
dc.description.sponsorshipThis work was supported by Sivas Cumhuriyet University, Scientific Research Projects Department (Project No: CUBAP: EGT-086) for financial support. All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). All experiments have been carried out at Sivas Cumhuriyet University Advanced Technology Research Center (CUTAM).en_US
dc.identifier.doi10.1515/znc-2021-0130
dc.identifier.endpage36en_US
dc.identifier.issn0939-5075
dc.identifier.issn1865-7125
dc.identifier.issue1-2en_US
dc.identifier.pmid34225394en_US
dc.identifier.scopus2-s2.0-85110125015en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage21en_US
dc.identifier.urihttps://doi.org/10.1515/znc-2021-0130
dc.identifier.urihttps://hdl.handle.net/11616/100041
dc.identifier.volume77en_US
dc.identifier.wosWOS:000744122400003en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherWalter De Gruyter Gmbhen_US
dc.relation.ispartofZeitschrift Fur Naturforschung Section C-A Journal of Biosciencesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectcytotoxic activityen_US
dc.subjectDFT calculationsen_US
dc.subjectmolecular dockingen_US
dc.subjectN-heterocyclic carbeneen_US
dc.subjectsilveren_US
dc.titleNovel Ag(I)-NHC complex: synthesis, in vitro cytotoxic activity, molecular docking, and quantum chemical studiesen_US
dc.typeArticleen_US

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