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Ligand-protein interakcije 3-(1-(3-hidroksipropilamino)etiliden)hroman-2,4-diona sa humanim C reaktivnim proteinom

dc.creatorAvdović, Edina
dc.creatorMilenković, Dejan
dc.creatorDjorović, Jelena
dc.creatorVuković, Nenad
dc.creatorDolicanin, Zana
dc.creatorTrifunović, Srećko
dc.creatorMarković, Zoran
dc.creatorJeremić, Svetlana
dc.date.accessioned2020-12-17T23:17:56Z
dc.date.available2020-12-17T23:17:56Z
dc.date.issued2018
dc.identifier.urihttp://aspace.agrif.bg.ac.rs/handle/123456789/5654
dc.description.abstractThe structure of the newly synthesized coumarin derivative, 3-(1-(3-hydroxypropylamino)-ethylidene)-chroman-2,4-dione, was investigated theoretically. The density functional theory calculations, with B3LYP functional (and with empirical dispersion corrections D3BJ) in combination with the 6–311+G(d,p) basis set, are performed in order to optimized the molecular structure of the investigated coumarin derivative. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human C-reactive protein. The inhibition activity was obtained for ten conformations of ligand inside protein.en
dc.description.abstractStruktura novo sintetisanog derivata kumarina, 3- (1- (3-hidroksipropilamino) -etiliden) -hroman-2,4-diona, ispitana je primenom teorijskih metoda. Za optimizaciju strukture ispitivanog kumarinskog derivata korišćena je teorija funkcionalne gustine: B3LYP funkcional ( sa empirijskim ispravkama disperzije D3BJ) u kombinaciji sa 6-311+G(d, p) bazisnim setom. Urađen je molekulski doking, kao i analiza dobijenih rezultata kako bi se utvrdio potencijal inhibicije molekula ispitivanog jedinjenja prema humanom C-reaktivnom proteinu. Aktivnost inhibicije izračunata je za deset potencijalnih konformacija liganda unutar proteina.sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172016/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/174028/RS//
dc.rightsopenAccess
dc.source23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018.
dc.subject3-(1-(3-hydroxypropylamino)ethylidene)chroman-2,4-dionesr
dc.subjectCRPsr
dc.subjectMolecular dockingsr
dc.subjectmolekulski dokingsr
dc.titleLigand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Proteinen
dc.titleLigand-protein interakcije 3-(1-(3-hidroksipropilamino)etiliden)hroman-2,4-diona sa humanim C reaktivnim proteinomsr
dc.typeconferenceObject
dc.rights.licenseARR
dc.identifier.fulltexthttp://aspace.agrif.bg.ac.rs/bitstream/id/4162/5651.pdf
dc.identifier.rcubhttps://hdl.handle.net/21.15107/rcub_agrospace_5654
dc.type.versionpublishedVersion


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