Theoretical calculations, cytotoxic evaluation, and molecular docking studies of 4-(1-adamantyl)-5-[2-(3-hydroxynapthyl)]-2H-1,2,4-triazole-3(4H)-thione as a novel chemotherapeutic agent

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dc.authoridSandal, Suleyman/0000-0002-8916-3329
dc.authoridTekin, Suat/0000-0002-2757-1802;
dc.authorwosidTekin, Suat/IZD-9868-2023
dc.authorwosidSandal, Suleyman/AAA-6388-2021
dc.authorwosidTekin, Suat/KEI-2266-2024
dc.authorwosidTekin, Suat/AAG-1440-2021
dc.contributor.authorGenc, Zuhal Karagoz
dc.contributor.authorTekin, Suat
dc.contributor.authorSandal, Suleyman
dc.contributor.authorGenc, Murat
dc.date.accessioned2024-08-04T20:40:24Z
dc.date.available2024-08-04T20:40:24Z
dc.date.issued2015
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this work, we report combined experimental and theoretical studies on molecular structure, vibrational spectra, and NBO analysis of 4-(1-adamantyl)-5-[2-(3-hydroxynapthyl)]-2H-1,2,4-triazole-3(4H)-thione. The density functional theoretical computations were performed at B3LYP/6-311G+(d,p) levels to derive the optimized geometry, vibrational wavenumbers with FT-IR intensity, HOMO-LUMO energies, and several thermodynamic properties in ground state. H-1-NMR chemical shifts were also studied using gauge-including atomic orbital approach, which were found in good agreement with the experimental values. The delocalization of electron density various constituents of the molecule has been discussed with the aid of natural bond orbital analysis and the calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. Finally, the title compound was also evaluated for its in vitro anticancer activity against MCF-7 cancer line and inhibition activity of new 1,2,4-triazole with the protein BRCA2, is simulated by using AutoDock Vina software. Docking of synthesized compound against BRCA2, forget enzyme for MCF-7 cancer cell agent was achieved to explore the interactions of discovered hits within the amino acid residues of enzyme binding pocket.en_US
dc.description.sponsorshipFirat University Research Foundation [FF/12.32]; Adiyaman University Research Foundation [FEFAAP/2012-0001]en_US
dc.description.sponsorshipWe are indebted to the Firat University Research Foundation (FF/12.32) and Adiyaman University Research Foundation (FEFAAP/2012-0001) for financial support of this work.en_US
dc.identifier.doi10.1007/s11164-014-1735-1
dc.identifier.endpage6244en_US
dc.identifier.issn0922-6168
dc.identifier.issn1568-5675
dc.identifier.issue9en_US
dc.identifier.scopus2-s2.0-84938743786en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage6229en_US
dc.identifier.urihttps://doi.org/10.1007/s11164-014-1735-1
dc.identifier.urihttps://hdl.handle.net/11616/96893
dc.identifier.volume41en_US
dc.identifier.wosWOS:000361140200024en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofResearch on Chemical Intermediatesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1,2,4-triazolesen_US
dc.subjectDFTen_US
dc.subjectCytotoxicityen_US
dc.subjectMolecular dockingen_US
dc.titleTheoretical calculations, cytotoxic evaluation, and molecular docking studies of 4-(1-adamantyl)-5-[2-(3-hydroxynapthyl)]-2H-1,2,4-triazole-3(4H)-thione as a novel chemotherapeutic agenten_US
dc.typeArticleen_US

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