New silver N-heterocyclic carbene (NHC) complexes containing fluoro and acetyl groups: design, characterization, molecular docking studies, and inhibition properties against several metabolic enzymes

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dc.contributor.authorGok, Yetkin
dc.contributor.authorDemir, Yeliz
dc.contributor.authorHaroon, Muhammad
dc.contributor.authorSajid, Zaroon
dc.contributor.authorTezcan, Burcu
dc.contributor.authorAktas, Aydin
dc.contributor.authorDemirci, Ozlem
dc.date.accessioned2026-04-04T13:34:51Z
dc.date.available2026-04-04T13:34:51Z
dc.date.issued2026
dc.departmentİnönü Üniversitesi
dc.description.abstractThis study presents the synthesis of acetyl-and fluorinated group-containing imidazol-2-ylidene silver complexes. The structures of the complexes obtained via deprotonation method were elucidated using spectroscopic techniques such as NMR, FTIR, and MS, as well as elemental analysis. In addition, the enzyme inhibition profiles of the synthesized Ag(I)-NHC complexes were thoroughly investigated against human carbonic anhydrase isoforms I and II (hCAs I and II), as well as acetylcholinesterase (AChE). Notably, compound 2f, bearing 2-chloro and 4-fluoro groups, exhibited superior inhibition potency against hCA I and AChE enzymes, with Ki values outperforming the reference inhibitors acetazolamide (AZA) and tacrine (TAC). These findings suggest that the dual halogenation pattern enhances both electrostatic and hydrophobic interactions within enzyme active sites. In addition, the cytotoxic activity of compound 2f was determined using MTT assays in SH-SY5Y (neuroblastoma), HCT-116 (colorectal carcinoma), and MCF-7 (breast adenocarcinoma) cell lines, yielding IC50 values of 35.63 +/- 0.84 mu M, 49.37 +/- 0.97 mu M, and 54.92 +/- 1.94 mu M, respectively. Further, we examined the inhibition potential of three most potent compounds (2a, 2e and 2f) with in silico molecular docking with three target proteins (hCA I, hCA II, and AChE). The binding energy score and ligand-protein interactions were indicating excellent inhibition potential of examined compounds. Overall, these results highlight the multi-target enzyme-blocking ability of 2f as a promising candidate for suppressing tumor growth.
dc.description.sponsorshipInonu University (TURKIYE) Research Fund [FBA-2025-4305, FOA-2021-2525]
dc.description.sponsorshipThe authors thank the Inonu University Faculty of Science Department of Chemistry for the characterization of complexes. This study was financially supported by Inonu University (TURKIYE) Research Fund (Project Code: FBA-2025-4305 and FOA-2021-2525) . The authors declare that no conflicts of interests.
dc.identifier.doi10.1016/j.poly.2025.117931
dc.identifier.issn0277-5387
dc.identifier.issn1873-3719
dc.identifier.orcid0000-0001-5630-5522
dc.identifier.scopus2-s2.0-105024659350
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.poly.2025.117931
dc.identifier.urihttps://hdl.handle.net/11616/109435
dc.identifier.volume285
dc.identifier.wosWOS:001644086400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofPolyhedron
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250329
dc.subjectImidazolium salt
dc.subjectAg(I)-NHC
dc.subjectCarbonic anhydrase
dc.subjectAcetylcholinesterase
dc.subjectIn silico docking studies
dc.titleNew silver N-heterocyclic carbene (NHC) complexes containing fluoro and acetyl groups: design, characterization, molecular docking studies, and inhibition properties against several metabolic enzymes
dc.typeArticle

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