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dc.rights.licenseCC0 1.0 Universal*
dc.contributor.authorJeremić, Svetlana-
dc.contributor.authorJanković, Nenad-
dc.contributor.authorĐorović Jovanović, Jelena-
dc.contributor.authorMarković, Zoran-
dc.date.accessioned2023-11-07T10:01:59Z-
dc.date.available2023-11-07T10:01:59Z-
dc.date.issued2023-
dc.identifier.isbn9788682172024en_US
dc.identifier.urihttps://scidar.kg.ac.rs/handle/123456789/19334-
dc.description.abstractIt is known that pyridine derivatives possess significant biological activity, and that vanillin is a natural aromatic compound with pharmacoecological properties. Earlier research indicated that among the series of synthesized vanillin-based pyrido-dipyrimidine compounds, two of them show significant antioxidative activity. Based on the thermodynamic parameters obtained using the DFT method, the operative mechanism of the reaction of the investigated antioxidants with the DPPH radical was considered . Calculations are done in water, methanol, and benzene, to imitate real experimental conditions, and to examine the reaction mechanisms under the environment of different polarity. HAT and SPLET mechanisms were identified as operative reaction mechanisms. Which reaction pathway is dominant was found to be independent of the nature of the solvent. A molecule with two O-H groups can react through both O-H groups simultaneously, so it shows a higher antioxidant capacity than a molecule with one O-H group, which is in accordance with the experimentally obtained results.en_US
dc.language.isoenen_US
dc.publisherUniversity of Kragujevac, Institute for Information Technologiesen_US
dc.rightsinfo:eu-repo/semantics/openAccess-
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/*
dc.source2nd International Conference on Chemo and BioInformaticsen_US
dc.subjectvanillin-based pyrido-dipyrimidineen_US
dc.subjectDPPHen_US
dc.subjectantioxidant mechanismsen_US
dc.subjectthermodynamic parametersen_US
dc.subjectDFTen_US
dc.titleThe assessment of the antioxidant capacity of the selected vanillin-based pyrido-dipyrimidines using DPPH assay: in silico approachen_US
dc.typeconferenceObjecten_US
dc.description.versionPublisheden_US
dc.identifier.doi10.46793/ICCBI23.613Jen_US
dc.type.versionPublishedVersionen_US
Налази се у колекцијама:Institute for Information Technologies, Kragujevac

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