Synthesis, crystallographic structure, theoretical analysis, molecular docking studies, electronic properties and biological activity evaluation of ruthenium-complex bearing N-heterocyclic carbene ligand

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dc.authoridGurbuz, Nevin/0000-0003-3201-3597
dc.authoridÖzdemir, Namık/0000-0003-3371-9874;
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidGhalla, Houcine/AAY-7560-2021
dc.authorwosidOZDEMIR, ISMAIL/KVY-3420-2024
dc.authorwosidMansour, Lamjed/AAD-8613-2019
dc.contributor.authorSlimani, I.
dc.contributor.authorAmri, Nasser
dc.contributor.authorMukhrish, Yousef E.
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorGhalla, Houcine
dc.contributor.authorOzdemir, Namik
dc.date.accessioned2024-08-04T20:54:27Z
dc.date.available2024-08-04T20:54:27Z
dc.date.issued2023
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe development of new classes of antimicrobials is urgently needed due to the widespread occurrence of multi-resistant pathogens. In this study, novel ruthenium N-heterocyclic carbene 3 was synthesized and characterized by single X-ray crystallography, FT-IR, NMR spectroscopy and elemental analysis. The geometric structure of the ruthenium N-heterocyclic carbene has been optimized in the framework of density functional theory (DFT) using the B3LYP-D3 dispersion functional with LANL2DZ as a basis set. The vibrational frequency modes have been calculated and compared to the experimental ones. Various intermolecular interactions between neighboring molecules, which play a significant role in the determination of the structural packing pattern, are investigated using the generated Hirshfeld surfaces and non-covalent reduced density gradient (NCI-RDG) analysis. The electronic properties, such as the absorption spectrum, frontier orbital isosurfaces, energy gap, and reactivity descriptors, are computed employing the TD-DFT approach. The docking simulations allowed us to investigate the antimicrobial and antioxidant activities of the title compound and to figure out the impact of the substituted aromatic rings and the heteroatoms with the aim of the enhancement of biological activities.en_US
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSP2023R75]; [FYL-2018-1056]; [FBG-2021-2562]en_US
dc.description.sponsorshipThe authors extended their appreciation to the Researchers Supporting Project number (RSP2023R75), King Saud University, Riyadh, Saudi Arabia. This work was financially supported by the Inonu University Research Fund (FYL-2018-1056 and FBG-2021-2562).en_US
dc.identifier.doi10.1039/d3nj01598j
dc.identifier.endpage11722en_US
dc.identifier.issn1144-0546
dc.identifier.issn1369-9261
dc.identifier.issue24en_US
dc.identifier.scopus2-s2.0-85162165361en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage11708en_US
dc.identifier.urihttps://doi.org/10.1039/d3nj01598j
dc.identifier.urihttps://hdl.handle.net/11616/101417
dc.identifier.volume47en_US
dc.identifier.wosWOS:001004171200001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofNew Journal of Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCrystal-Structureen_US
dc.subjectDna-Bindingen_US
dc.subjectCatalysten_US
dc.subjectProgramen_US
dc.titleSynthesis, crystallographic structure, theoretical analysis, molecular docking studies, electronic properties and biological activity evaluation of ruthenium-complex bearing N-heterocyclic carbene liganden_US
dc.typeArticleen_US

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