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master's thesis
Računalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima
Zagreb: University of Zagreb, Faculty of Science, 2016. urn:nbn:hr:217:409118
Matić, Sara
University of Zagreb
Faculty of Science
Department of Biology

Institutional repository: Repository of the Faculty of Science

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Matić, S. (2016). Računalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:409118

Matić, Sara. "Računalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima." Master's thesis, University of Zagreb, Faculty of Science, 2016. https://urn.nsk.hr/urn:nbn:hr:217:409118

Matić, Sara. "Računalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima." Master's thesis, University of Zagreb, Faculty of Science, 2016. https://urn.nsk.hr/urn:nbn:hr:217:409118

Matić, S. (2016). 'Računalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima', Master's thesis, University of Zagreb, Faculty of Science, accessed 22 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:409118

Matić S. Računalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2016 [cited 2024 November 22] Available at: https://urn.nsk.hr/urn:nbn:hr:217:409118

S. Matić, "Računalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2016. Available at: https://urn.nsk.hr/urn:nbn:hr:217:409118

Metadata
TitleRačunalna analiza interakcija kvercetina i epigalokatehin-3-galata te njihovih metabolita sa serumskim albuminima
Title (english)In silico analysis of interactions of quercetin and epigallocatechin-gallate (EGCG) as well as their metabolites with serum albumins
AuthorSara Matić
MentorSanja Tomić (mentor)
MentorBiljana Balen (mentor)
Committee memberBiljana Balen (predsjednik povjerenstva)
Committee memberŽeljka Vidaković-Cifrek (član povjerenstva)
Committee memberVesna Benković (član povjerenstva)
Committee memberIvana Ivančić Baće (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Biology)
Zagreb
Defense date and country2016-06-29, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Biology
Abstract
Polifenoli su aromatski sekundarni biljni metaboliti, za koje postoje brojni dokazi o povoljnom učinku na ljudsko zdravlje. Antioksidativne, antikancerogene i mnoge druge opažene aktivnosti polifenola ovise o njihovoj bioraspoloživosti. Budući da su polifenoli prisutni u plazmi metabolički modificirani, analizom glavnih komponenti uspoređen je utjecaj metilacije, sulfatacije i glukuronidacije te deprotonacije i dvostruke oksidacije na farmakokinetička svojstva kvercetina i katehina zelenog čaja. Ovi polifenoli se u plazmi vežu na serumski albumin, najzastupljeniji protein plazme, čija je najvažnija funkcija reverzibilno vezanje i transport velikog broja endogenih i egzogenih molekula. Utjecaj metaboličkih modifikacija na način i afinitet vezanja kvercetina i katehina u Sudlovljevo vezno mjesto 1 istražen je molekulskim uklapanjem u ljudski i goveđi serumski albumin pomoću programa AutoDock. Dobiveni rezultati su u skladu s dostupnim eksperimentalnim podacima iz literature. Sulfatacija se općenito pokazala najpovoljnijom modifikacijoma za vezanje ovih polifenola na oba albumina i mogla bi biti uzrokom kompeticije polifenola s lijekovima za vezanje na albumin u plazmi. Rezultati dobiveni za ljudski i goveđi albumin su međusobno značajno različiti što ukazuje da goveđi albumin nije povoljan analog humanom za istraživanje vezanja polifenola na serumski albumin. Također je deteljno ispitan utjecaj početnih struktura i parcijalnih atomskih naboja na rezultate molekulskog uklapanja AutoDockom.
Abstract (english)
Polyphenols are aromatic secondary plant metabolites, with numerous evidences for human health benefit. Antioxidative, anticancer and other activities of polyphenols depend on their free plasma concentration. Since polyphenols present in plasma are usually metabolically modified, the principle component analysis was used to study effects of methylation, sulfation and glucuronidation, as well as deprotonation and double oxidation, on pharmacokinetic properties of quercetin and green tea catechins. In plasma, these polyphenols bind to serum albumin, the most abundant plasma protein which reversibly binds various endogenous and exogenous compounds. In order to determine the effects of metabolic modifications of polyphenols on binding pose and affinity for Sudlow binding site 1, molecular docking was performed in human and bovine serum albumin using AutoDock. The results agree with available experimental data. Sulfation was shown to be the most favourable modification for binding of polyphenols to both albumins, and may be responsible for competition with drugs for binding to albumin. The results obtained for HSA and BSA were significantly different, pointing out that bovine albumin is not a suitable replacement for human analogue in affinity studies. Furthermore, effects of initial structures and partial atomic charges on the results of molecular docking with AutoDock have been studied.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:409118
Study programmeTitle: Molecular Biology
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra molekularne biologije (magistar/magistra molekularne biologije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2017-05-08 10:56:08