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master's thesis
Mehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico
Zagreb: University of Zagreb, Faculty of Science, 2020. urn:nbn:hr:217:387658
Srezović Bijelić, Bruno
University of Zagreb
Faculty of Science
Department of Biology

Institutional repository: Repository of the Faculty of Science

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Srezović Bijelić, B. (2020). Mehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:387658

Srezović Bijelić, Bruno. "Mehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico." Master's thesis, University of Zagreb, Faculty of Science, 2020. https://urn.nsk.hr/urn:nbn:hr:217:387658

Srezović Bijelić, Bruno. "Mehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico." Master's thesis, University of Zagreb, Faculty of Science, 2020. https://urn.nsk.hr/urn:nbn:hr:217:387658

Srezović Bijelić, B. (2020). 'Mehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico', Master's thesis, University of Zagreb, Faculty of Science, accessed 17 May 2024, https://urn.nsk.hr/urn:nbn:hr:217:387658

Srezović Bijelić B. Mehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2020 [cited 2024 May 17] Available at: https://urn.nsk.hr/urn:nbn:hr:217:387658

B. Srezović Bijelić, "Mehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2020. Available at: https://urn.nsk.hr/urn:nbn:hr:217:387658

Metadata
TitleMehanizmi interakcija ljudskog albumina i kaprilne kiseline in silico
Title (english)In silico mechanisms of human albumins and caprylic acid interactions
AuthorBruno Srezović Bijelić
MentorBranimir Bertoša (mentor)
Committee memberBranimir Bertoša (predsjednik povjerenstva)
Committee memberMartina Šeruga Musić (član povjerenstva)
Committee memberKristian Vlahoviček (član povjerenstva)
Committee memberIvana Ivančić Baće (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Biology)
Zagreb
Defense date and country2020-06-16, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Biology
Abstract
Taloženje kaprilnom kiselinom jedna je od metoda za uklanjanje nečistoća iz serumskih otopina. Naime, primijećeno je svojstvo kaprilne kiseline da pri određenim koncentracijama taloži albumin, dok imunoglobulini ostaju u otopini. Dosadašnja istraživanja ukazuju da dolazi do izravne interakcije između albumina i kaprilne kiseline u otopini, no mehanizam interakcije nije razjašnjen. Postojeći eksperimentalni podaci pokazuju da ova interakcija ima izraženu ovisnost o pH vrijednosti otopine. Cilj ovog diplomskog rada jest razjasniti mehanizam interakcije između kaprilne kiseline i ljudskog albumina koristeći računalne simulacije, u prvom redu simulacije molekularne dinamike. Korištenjem dostupnih kristalnih struktura ljudskog albumina izgrađeni su in slico modeli albumina i kaprilne kiseline na kojima su provedene simulacije molekularne dinamike. Simulacije su provedene na dvije pH vrijednosti, s protoniranim i deprotoniranim oblikom kaprilne kiseline, kako bi se razjasnili eksperimentalni podaci koji ukazuju na različite interakcije albumina i kaprilne kiseline pri različitim pH vrijednostima. Analizom rezultata simulacija istražene su nekovalentne interakcije u sustavima pri različitim pH vrijednostima otopine i njihov utjecaj na stabilnost albumina u prisutnosti kaprilne kiseline.
Abstract (english)
Protein precipitation mediated by caprylic acid is one of the methods used for removing impurities from serum. It was observed that certain concentrations of caprylic acid can cause precipitation of albumin while immunoglobulins remain dissolved. Although previous research points towards direct interactions occurring between albumin and caprylic acid in solution, the interaction mechanism has not been clarified. Existing experimental data indicate that this interaction has a pronounced pH dependence. The goal of this graduate thesis is to elucidate the molecular mechanism of interaction between caprylic acid and human albumin using computational simulations, particularly molecular dynamics simulations. Starting from the crystal structures of human albumin, in silico models of albumin and caprylic acid were prepared and subjected to molecular dynamics simulations. Simulations were conducted at two pH, using both protonated and deprotonated forms of caprylic acid. Analysis of simulations provided insight into dominant non-covalent interactions between the species in the systems at different pH values of the solution and their effect on the stability of albumin.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:387658
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 on2020-07-13 06:29:00