Combined computational and experimental studies on cysteine-sulfadiazine adduct formation

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dc.authorscopusid7003883041
dc.authorscopusid7004269359
dc.authorscopusid6603524165
dc.contributor.authorAcar Selçuki N.
dc.contributor.authorCoşkun E.
dc.contributor.authorBiçer E.
dc.date.accessioned2023-01-12T20:26:13Z
dc.date.available2023-01-12T20:26:13Z
dc.date.issued2020
dc.departmentN/A/Departmenten_US
dc.description.abstractThe electrochemical characterization of sulfadiazine-cysteine (SD-CYS) adduct formation was performed in phosphate buffer (pH 7) on the basis of voltammetric current and peak potential measurements. Due to the association of cysteine with sulfadiazine, the reduction peak currents of mercuric and mercurous cysteine thiolates decreased and their peak potentials simultaneously shifted to less negative potentials. By using the current changes of mercurous cysteine thiolate, it was determined that cysteine and sulfadiazine are associated with a 1:1 stoichiometry with a conditional association constant of 1.99 ×10 4 M ? 1 . In addition to experimental studies, a computational approach was carried out to study the geometrical parameters, electron densities, and UV-Vis absorption spectra of sulfadiazine and SD-CYS adduct in water. Calculated (B3LYP/6-311 ++ G(d,p) level) and experimental UV-Vis absorption spectra of the compounds were found to be in good agreement in water. The computational study suggests that cysteine bound to the C(5) on the pyrimidine ring via SH-group nucleophilic attack. Computational results reveal that sulfadiazine and its derivatives effectively bind cysteine and may lead to new molecules/drugs to target cysteine. © TÜBİTAKen_US
dc.description.sponsorshipThe authors are grateful to TÜBİTAK-ULAKBIM TRUBA and the Fen Cluster of the Ege University Faculty of Science for computer time.en_US
dc.identifier.doi10.3906/KIM-1908-62
dc.identifier.endpage517en_US
dc.identifier.issn1300-0527
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-85085359026en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage502en_US
dc.identifier.trdizinid335271en_US
dc.identifier.urihttps://doi.org/10.3906/KIM-1908-62
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/335271
dc.identifier.urihttps://hdl.handle.net/11454/79939
dc.identifier.volume44en_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.publisherTUBITAKen_US
dc.relation.ispartofTurkish Journal of Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCysteine-sulfadiazine adducten_US
dc.subjectDensity functional theoryen_US
dc.subjectNucleophilic attacken_US
dc.titleCombined computational and experimental studies on cysteine-sulfadiazine adduct formationen_US
dc.typeArticleen_US

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