Effects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine molecule

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dc.contributor.authorTasdemir, Halil Ugur
dc.date.accessioned2024-02-23T13:55:54Z
dc.date.available2024-02-23T13:55:54Z
dc.date.issued2024
dc.departmentNEÜen_US
dc.description.abstractContextIn this study, the molecular structure of the mexiletine molecule was investigated. Since the Mexiletine molecule is a drug active ingredient, its molecular structure and spectroscopic properties are important. The effects of intramolecular hydrogen bonding on Nuclear Magnetic Resonance Parameters (NMR), Electron Paramagnetic Resonance (EPR) parameters and molecular docking studies were examined in the mexiletine molecule. The effects of intramolecular hydrogen bonding on EPR parameters and molecular docking studies are the most important steps for this study.MethodConformational space scanning required for molecular structure calculations was carried out with the Molecular Mechanic Force Field method. DFT method with 6-311 + + G(d,p) basis set level was used to obtain the most stable structure among the conformations. NMR parameters (1H and 13C chemical shift values) were also performed using the same basis set as the DFT method. The radicals created to calculate the Electron Paramagnetic Resonance parameters were modeled using the DFT/B3LYP/6-311 + + G(d,p) method basis set level. Molecular Docking studies were carried out with the Autodock vina program.en_US
dc.identifier.doi10.1007/s00894-024-05838-y
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue2en_US
dc.identifier.pmid38228865en_US
dc.identifier.scopus2-s2.0-85182451498en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-024-05838-y
dc.identifier.urihttps://hdl.handle.net/20.500.12452/11008
dc.identifier.volume30en_US
dc.identifier.wosWOS:001142570600002en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMexiletineen_US
dc.subjectHydrogen Bondingen_US
dc.subjectEpren_US
dc.subjectNmren_US
dc.subjectDockingen_US
dc.titleEffects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine moleculeen_US
dc.typeArticleen_US

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