Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor

Hok, Lucija

prikaz prve stranice dokumenta Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor

Embargo period 2025-06-16

doctoral thesis

Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor

Zagreb: University of Zagreb, Faculty of Science, 2023. urn:nbn:hr:217:324947

Hok, Lucija

University of Zagreb
Faculty of Science
Department of Chemistry

Cite this document

APA 6th Edition

Hok, L. (2023). Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor (Doctoral thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:324947

MLA 8th Edition

Hok, Lucija. "Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor." Doctoral thesis, University of Zagreb, Faculty of Science, 2023. https://urn.nsk.hr/urn:nbn:hr:217:324947

Chicago 17th Edition

Harvard

Hok, L. (2023). 'Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor', Doctoral thesis, University of Zagreb, Faculty of Science, accessed 17 March 2025, https://urn.nsk.hr/urn:nbn:hr:217:324947

Vancouver

Hok L. Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor [Doctoral thesis]. Zagreb: University of Zagreb, Faculty of Science; 2023 [cited 2025 March 17] Available at: https://urn.nsk.hr/urn:nbn:hr:217:324947

IEEE

L. Hok, "Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor", Doctoral thesis, University of Zagreb, Faculty of Science, Zagreb, 2023. Available at: https://urn.nsk.hr/urn:nbn:hr:217:324947

Cite this item: https://urn.nsk.hr/urn:nbn:hr:217:324947

Please login to the repository to save this object to your list.

Metadata

Title	Računalno određivanje utjecaja deuteriranja na vezanje liganada na adenozinski A2A receptor
Title (english)	Computational study on the effect of deuteration on the ligand binding to the adenosine A2A receptor
Author	Lucija Hok
Mentor	Robert Vianello (mentor)
Committee member	Branimir Bertoša (predsjednik povjerenstva)
Committee member	Janez Mavri https://orcid.org/0000-0002-0767-6367 (član povjerenstva)
Committee member	Ivan Kodrin (član povjerenstva)
Granter	University of Zagreb Faculty of Science (Department of Chemistry) Zagreb
Defense date and country	2023-06-16, Croatia
Scientific / art field, discipline and subdiscipline	NATURAL SCIENCES Chemistry
Universal decimal classification (UDC)	54 - Chemistry. Crystallography. Mineralogy
Abstract	Primjenom niza modernih računalnih metoda dobiven je detaljan uvid u interakcije koje antagonist istradefilin ostvaruje s adenozinskim A2A receptorom. Temeljem identifikacije strukturnih elemenata koji najviše doprinose vezanju, dizajnirani su derivati većeg afiniteta. Osim konvencionalnog pristupa koji uključuje uvođenje novih funkcionalnih skupina, primijenjena je i modifikacija deuteriranjem čime je postignuto poboljšano vezanje istradefilina u A2A receptor. U ovom radu izotopna supstitucija predstavlja originalan koncept moduliranja farmakodinamičkih svojstava, a dobiveni rezultati ukazuju na veću učinkovitost istradefilina obogaćenog deuterijem što bi se moglo iskoristiti za poboljšanje njegovog farmakoterapijskog profila u liječenju Parkinsonove bolesti.
Abstract (english)	By utilising a series of modern computational methods, a detailed insight into the interactions of the antagonist istradefylline with the adenosine A2A receptor was obtained. Based on the identification of structural elements that contribute the most to binding, higher affinity derivatives were designed. In addition to the conventional approach that includes the introduction of new functional groups, modification by deuteration was also applied, which achieved improved binding of istradefylline to the A2A receptor. In this work, isotopic substitution represents an original concept of modulating pharmacodynamic properties, and the obtained results indicate a greater efficiency of deuterium-enriched istradefylline, which could be used to improve its pharmacotherapeutic profile in the treatment of Parkinson's disease.
Keywords
Keywords (english)
Language	croatian
URN:NBN	urn:nbn:hr:217:324947
Promotion	2023
Study programme	Title: Doctoral study in chemistry Study programme type: university Study level: postgraduate Academic / professional title: doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija (doktor/doktorica znanosti, područje prirodnih znanosti, polje kemija)
Type of resource	Text
Extent	191 str. ; 30 cm
File origin	Born digital
Access conditions	Embargoed access Embargo expiration date: 2025-06-16
Terms of use
Repository	Repository of the Faculty of Science
Created on	2023-06-28 09:30:11