Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantumchemical calculation and molecular docking

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dc.contributor.authorSayin, Koray
dc.contributor.authorUngordu, Ayhan
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:36:59Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:36:59Z
dc.date.issued2019
dc.department[Sayin, Koray -- Ungordu, Ayhan] Sivas Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkeyen_US
dc.description.abstractQuantum chemical analyses were performed over enrofloxacin and boron complexes. The most stable isomer of enrofloxacin was examined at M062X/6-31+ G(d) level in gas phase. Structural and spectral characterizations of enrofloxacin and its complexes were performed at same level of theory. MEP maps of studied compound were calculated via ESP charges analyses. Some quantum chemical descriptors (QCDs) were calculated to determine the non-linear optical (NLO) and biological reactivity of studied molecules. Furthermore, molecular docking calculations between boron complexes and a protein (ID: 2ITN and 2ITV) were done. ADME analyses were done in the determination of the best drug candidate. As a result, complex (3) was found as the best in the NLO applications and it was found that complex (1) and (3) have similar biological reactivity in lung cancer treatment. (C) 2019 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2019.05.007en_US
dc.identifier.issn1386-1425
dc.identifier.pmid31146207en_US
dc.identifier.scopus2-s2.0-85066136393en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2019.05.007
dc.identifier.urihttps://hdl.handle.net/20.500.12418/5849
dc.identifier.volume220en_US
dc.identifier.wosWOS:000472795200012en_US
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.ispartofSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectModelling studiesen_US
dc.subjectBiological activityen_US
dc.subjectMolecular dockingen_US
dc.subjectADMEen_US
dc.subjectNLO propertiesen_US
dc.titleInvestigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantumchemical calculation and molecular dockingen_US
dc.typeArticleen_US

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