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dc.contributor.authorErkan, Sultan
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:37:00Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:37:00Z
dc.date.issued2019
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2019.04.042
dc.identifier.urihttps://hdl.handle.net/20.500.12418/5852
dc.descriptionWOS: 000466710300030en_US
dc.description.abstractIn the present work neuromuscular blocking rocuronium drugs were studied theoretically using the HF and B3LYP methods with the 3-21G, 6-31G, 6-311G, 6-31G (d, p) and CEP-31G basis sets. The transfer integrals (t) and the reorganization energies (lambda) are calculated by applying the Marcus theory. The molecular and electronic properties such as molecular electrostatic potential (MEP) maps, partial state density (PDOS) spectrum and molecular orbitals (HOMO and LUMO) were presented. Molecular docking studies of rocuronium derivatives were performed for provided insights into the mechanism of action on ion channels that mediate rapid chemical neurotransmission at the neuromuscular junction. For the first time, it was found that the rocuronium molecule could be a good electron transfer material with respect to electron and hole reorganization energy values. The forbidden energy values of the rocuronium derivatives are at the range of -1.34 to -9.94 eV and in good agreement with the results for other signalling central nervous drugs. (C) 2019 Elsevier B.V. All rights reserved.en_US
dc.language.isoengen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.isversionof10.1016/j.molstruc.2019.04.042en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectRocuroniumen_US
dc.subjectPDOSen_US
dc.subjectMarcus theoryen_US
dc.subjectMolecular dockingen_US
dc.titleActivity of the rocuronium molecule and its derivatives: A theoretical calculationen_US
dc.typearticleen_US
dc.relation.journalJOURNAL OF MOLECULAR STRUCTUREen_US
dc.contributor.department[Erkan, Sultan] Cumhuriyet Univ, Yildizeli Vocat Sch, Chem & Chem Co Technol, Sivas, Turkeyen_US
dc.identifier.volume1189en_US
dc.identifier.endpage264en_US
dc.identifier.startpage257en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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