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dc.creatorMladenović, Milan
dc.creatorMihailović, Mirjana
dc.creatorBogojević, Desanka
dc.creatorMatić, Sanja
dc.creatorNićiforović, Neda
dc.creatorMihailović, Vladimir
dc.creatorVuković, Nenad
dc.creatorSukdolak, Slobodan
dc.creatorSolujić, Slavica
dc.date.accessioned2018-12-12T13:23:53Z
dc.date.available2018-12-12T13:23:53Z
dc.date.issued2011
dc.identifier.urihttp://www.scopus.com/inward/record.url?eid=2-s2.0-79957795403&partnerID=tZOtx3y1
dc.identifier.urihttp://ibiss-r.rcub.bg.ac.rs/123456789/3207
dc.description.abstractThe series of fifteen synthesized 4-hydroxycoumarin derivatives was subjected to antioxidant activity evaluation in vitro, through total antioxidant capacity, 1,1-diphenyl-2-picryl-hydrazyl (DPPH), hydroxyl radical, lipid peroxide scavenging and chelating activity. The highest activity was detected during the radicals scavenging, with 2b, 6b, 2c, and 4c noticed as the most active. The antioxidant activity was further quantified by the quantitative structure-activity relationships (QSAR) studies. For this purpose, the structures were optimized using Paramethric Method 6 (PM6) semi-empirical and Density Functional Theory (DFT) B3LYP methods. Bond dissociation enthalpies of coumarin 4-OH, Natural Bond Orbital (NBO) gained hybridization of the oxygen, acidity of the hydrogen atom and various molecular descriptors obtained, were correlated with biological activity, after which we designed 20 new antioxidant structures, using the most favorable structural motifs, with much improved predicted activity in vitro.
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/41010/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/43004/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173020/RS//
dc.rightsopenAccess
dc.sourceInternational Journal of Molecular Sciences
dc.subject4-hydroxycoumarins
dc.subjectAntioxidant activity in vitro
dc.subjectBDEs
dc.subjectDFT
dc.subjectDesign
dc.subjectQSAR
dc.titleIn vitro antioxidant activity of selected 4-hydroxy-chromene-2-one derivatives-SAR, QSAR and DFT studies.
dc.typearticleen
dc.rights.licenseBY
dcterms.abstractСолујић, Славица; Младеновић, Милан; Михаиловић, Мирјана; Богојевић, Десанка; Матић, Сања; Нићифоровић, Неда; Михаиловић, Владимир; Вуковић, Ненад; Сукдолак, Слободан;
dc.rights.holder© 2011 by the authors.
dc.citation.issue5
dc.citation.volume12
dc.identifier.doi10.3390/ijms12052822
dc.identifier.pmid21686153
dc.identifier.scopus2-s2.0-79957795403
dc.identifier.wos000290951800005
dc.citation.spage2822
dc.citation.epage41
dc.type.versionpublishedVersionen
dc.identifier.fulltexthttp://ibiss-r.rcub.bg.ac.rs//bitstream/id/4640/IntJMolSci_2011_12_5_2822-2841.pdf
dc.citation.rankm21


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