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master's thesis
Termodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu
Zagreb: University of Zagreb, Faculty of Science, 2018. urn:nbn:hr:217:732592
Rinkovec, Tamara
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

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Rinkovec, T. (2018). Termodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:732592

Rinkovec, Tamara. "Termodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu." Master's thesis, University of Zagreb, Faculty of Science, 2018. https://urn.nsk.hr/urn:nbn:hr:217:732592

Rinkovec, Tamara. "Termodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu." Master's thesis, University of Zagreb, Faculty of Science, 2018. https://urn.nsk.hr/urn:nbn:hr:217:732592

Rinkovec, T. (2018). 'Termodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu', Master's thesis, University of Zagreb, Faculty of Science, accessed 25 December 2024, https://urn.nsk.hr/urn:nbn:hr:217:732592

Rinkovec T. Termodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2018 [cited 2024 December 25] Available at: https://urn.nsk.hr/urn:nbn:hr:217:732592

T. Rinkovec, "Termodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2018. Available at: https://urn.nsk.hr/urn:nbn:hr:217:732592

Metadata
TitleTermodinamičko i strukturno istraživanje kompleksiranja homociklopeptida s halogenidnim i oksoanionima u acetonitrilu
Title (english)Thermodynamic and structural studies of the complexation of homocyclopeptides with halide and oxoanions in acetonitrile
AuthorTamara Rinkovec
MentorGordan Horvat (mentor)
Committee memberGordan Horvat (predsjednik povjerenstva)
Committee memberVladimir Stilinović (član povjerenstva)
Committee memberMorana Dulić (član povjerenstva)
Committee memberBranimir Bertoša (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2018-11-22, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
U okviru ovog rada proučeni su otopinski kompleksacijski afiniteti homociklopeptida prema halogenidnim i oksoanionima, te prema tiocijanatnom ion, pri čemu je kao otapalo korišten acetonitril. Proučavani ciklopeptidni receptori sadrže pet (L1) odnosno šest (L2) lizinskih podjedinica povezanih u prsten, pri čemu su amino skupine bočnih lanaca zaštićene tert-butiloksikarbonilnom skupinom. Konstante stabilnosti anionskih kompleksa opisanih receptora eksperimentalno su određene pomoću mikrokalorimetrijskih titracija te spektroskopije NMR. Simulacijama molekulske dinamike s eksplicitnim molekulama otapala istražene su strukturne karakteristike veznog mjesta ciklopeptida. Anionski receptori L1 i L2 rijedak su primjer homociklopeptidnih receptora s visokim afinitetom prema anionima u otopini. Provedena su ispitivanja afiniteta te računalne simulacije linearnih peptida prema kloridnom anionu i kationima alkalijskih metala u N,N-dimetilformamidu s ciljem razumijevanja mehanizma reakcije ciklizacije i nastanka ciklopeptidnih receptora. Rezultati istraživanja ukazuju na činjenicu da mehanizam reakcije uključuje koordinaciju aniona, a ne kationa kao što je to do sada bilo smatrano.
Abstract (english)
For the purpose of this thesis, complexation affinities of homocyclopeptides towards halide, thiocyanate and oxoanions in acetonitrile were investigated. Studied cyclopeptide receptors contain five (L1) and six (L2) lysine subunits connected in a macrocycle, with the amino group of the side chains protected by a tert-butyloxycarbonyl group. The binding affinities were investigated experimentally by means of microcalorimetric titrations and NMR spectroscopy while the molecular dynamics simulations were performed to investigate the structural characteristics of the cyclopeptide binding site. Anion receptors L1 and L2 are rare examples of homocyclopeptide receptors with high affinity for anions in solution. Complexation properties studies and computer simulations of linear peptides towards chloride anion and alkali metal cations in N,N-dimethylformamide were conducted to understand the mechanism of cyclization reaction and the formation of cyclopeptide receptors. The study results point to the fact that the reaction mechanism involves anion coordination rather than cation, as it has been previously thought.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:732592
Study programmeTitle: Graduate university studies in chemistry; specializations in: Research programme
Course: Research programme
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra kemije (magistar/magistra kemije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Embargo expiration date: 2020-11-22
Terms of useLicence In copyright icon
Created on2018-11-29 16:20:18