In silico određivanje inhibitora ART1 enzima kod raka pluća ne-malih stanica metodom molekularnog pristajanja

master's thesis

• Title (english): In silico determination of ART1 enzyme inhibitors in non-small cell lung cancer using molecular docking
• Author: Antonia Krsnik
• Mentor: Janko Diminić (mentor)
• Mentor: Antonio Starčević (pomoć pri izradi, neposredni voditelj)
• Committee member: Anita Horvatić (predsjednik povjerenstva)
• Committee member: Antonio Starčević (član povjerenstva)
• Committee member: Igor Stuparević (član povjerenstva)
• Granter: University of Zagreb; Faculty of Food Technology and Biotechnology; (Department of Biochemical Engineering); (Section for Bioinformatics); Zagreb
• Defense date and country: 2023-07-07, Croatia
• Scientific / art field, discipline and subdiscipline: BIOTECHNICAL SCIENCES; Biotechnology

Abstract

Cilj ovog diplomskog rada bio je odrediti potencijalne inhibitore ART1 enzima kod raka pluća ne-malih stanica in silico metodom molekularnog pristajanja (engl. molecular docking). Katalitička domena ART1 enzima eksperimirana je na površini tumorskih stanica te posttranslacijskom modifikacijom P2X7 receptora CD8+ T imunoloških stanica koje se nalaze u blizini uzrokuje NAD induciranu smrt stanice (engl. NAD-induced cell death, NICD). Kao potencijalni inhibitori spomenutog ART1 enzima testirani su prirodni spojevi te strukturni analozi sintetskih spojeva koji su se pokazali kao inhibitori iste obitelji enzima u koje spada i ART1 enzim (PARP i MART enzimi). Molekularno pristajanje provedeno je na web poslužitelju SwissDock nakon čega je slijedila validacija rezultata u AutoDock programu. Na temelju rezultata molekularnog pristajanja, u uži izbor potencijalnih inhibitora izabrana su četiri spoja čija su svojstva zatim detaljnije razmotrena.

Abstract (english)

The aim of this master's thesis was to determine potential inhibitors of ART1 enzyme in non-small cell lung cancer (NSCLC) in silico using molecular docking. The catalytic domain of the ART1 enzyme is expressed on the surface of tumor cells and post-translational modification of the P2X7 receptor of nearby CD8+ T immune cells causes NAD-induced cell death. As potential inhibitors of the aforementioned ART1 enzyme, natural compounds and structural analogues of synthetic compounds were tested, which proved to be inhibitors of the same family of enzymes that include ART1 enzyme (PARP and MART enzymes). Molecular docking was carried out on the SwissDock web server followed by validation of the results in the AutoDock program. Based on the results of molecular docking, four compounds were shortlisted in the selection of potential inhibitors whose properties were then considered in more detail.

• Keywords: in silico; molekularno pristajanje; ART1 enzim; inhibitori; svojstva inhibitora
• Keywords (english): in silico; molecular docking; ART1 enzyme; inhibitors; inhibitor properties
• Language: croatian
• URN:NBN: urn:nbn:hr:159:498807
• Study programme: Title: Molecular Biotechnology; Study programme type: university; Study level: graduate; Academic / professional title: magistar/magistra inženjer/inženjerka molekularne biotehnologije (magistar/magistra inženjer/inženjerka molekularne biotehnologije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2024-06-21 11:10:24