Prediction of Biological Activities, Structural Investigation and Theoretical Studies of meta-cyanobenzyl Substituted Benzimidazolium Salts

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dc.authoridAktaş, Aydın/0000-0001-8496-6782
dc.authorwosidBarut Celepci, Duygu/M-6189-2017
dc.authorwosidAktaş, Aydın/J-6194-2019
dc.contributor.authorCelepci, Duygu Barut
dc.contributor.authorAktas, Aydin
dc.date.accessioned2024-08-04T20:48:56Z
dc.date.available2024-08-04T20:48:56Z
dc.date.issued2020
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe structural properties of meta-cyanobenzyl substituted N-heterocyclic carbene (NHC) precursors were investigated theoretically. The molecular and crystal structure of one of the compounds was determined by using the single-crystal X-ray diffraction method. Global reactivity descriptors were analyzed to understand the biological activity behaviors of the compounds with Density Functional Theory (DFT) B3LYP method with 6-31G* basis set. Vibrational frequencies, chemical shifts and absorption wavelengths were computed and compared to experimental data. A predictive study for the biological activities was done using PASS (prediction of activity spectra for biologically active structures) online software. Biological activity predictions showed the analgesic, substance P antagonist, non-opoid and antiinflammatory activities of the compounds.en_US
dc.description.sponsorship[2010.KB.FEN.13]en_US
dc.description.sponsorshipThe authors acknowledge Inonu University Scientific and Technology Center for the spectroscopic data and Dokuz Eylul University for the use of the Oxford Rigaku Xcalibur Eos Diffractometer (purchased under University Research Grant No: 2010.KB.FEN.13). The authors also thank Assoc. Prof. Dr. Muhittin Aygun for the use of the Gaussian 09W/Gauss View package program.en_US
dc.identifier.doi10.17344/acsi.2019.5790
dc.identifier.endpage841en_US
dc.identifier.issn1318-0207
dc.identifier.issn1580-3155
dc.identifier.issue3en_US
dc.identifier.pmid33533414en_US
dc.identifier.scopus2-s2.0-85091496141en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage830en_US
dc.identifier.urihttps://doi.org/10.17344/acsi.2019.5790
dc.identifier.urihttps://hdl.handle.net/11616/99554
dc.identifier.volume67en_US
dc.identifier.wosWOS:000574524400015en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSlovensko Kemijsko Drustvoen_US
dc.relation.ispartofActa Chimica Slovenicaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectN-heterocyclic precursorsen_US
dc.subjectcrystal structureen_US
dc.subjectDFTen_US
dc.subjectPASS onlineen_US
dc.titlePrediction of Biological Activities, Structural Investigation and Theoretical Studies of meta-cyanobenzyl Substituted Benzimidazolium Saltsen_US
dc.typeArticleen_US

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