20.500.12556/DKUM-89262 Študija in optimizacija vezave antikalinov na male molekule diplomsko delo univerzitetnega študijskega programa I. stopnje Study and optimisation of anticalin binding to small molecules V diplomskem delu smo raziskovali optimizacijo vezave anitkalina na majhno molekulo s tehniko molekulskega sidranja in in silico mutageneze. Osredotočili smo se na razumevanje, kako lahko specifične mutacije aminokislin znotraj antikalina vplivajo na njegove interakcije z različnimi ligandi. Pri tem smo s programskim jezikom Python pripravili skripto, ki nam je pomagala pri izvedbi in silico mutageneze aminokislinskih ostankov in oceno vezave med proteinom in ligandom. Rezultati so pokazali potencialno ugodne mutacije, ki bi lahko povečale vezavno afiniteto liganda. Tako smo pokazali enostavni postopek, s katerim lahko optimiziramo vezavo testnih ligandov na antikaline in s tem skrajšamo in vitro postopke oz. efektivneje izvajamo laboratorijsko delo. Ugotovitve diplomske naloge pa prispevajo tudi dragocen vpogled v podrobnosti interakcij ligand-protein, saj lahko vezavno mesto antikalinov omogoči visoko selektivnost za vezavo preučevanih malih molekul. In this thesis, we studied the optimisation of the binding of anticalins to small molecules using techniques of molecular docking and in silico mutagenesis. We examined how specific amino acid mutations within anticalins can affect their interactions with different ligands. In doing so, we used the Python programming language to preapare a script that helped us perform in silico mutagenesis of amino-acid residues and evaluate the binding between protein and ligand. The results indicated potentially advantageous mutations that would increase the binding affinity of the ligand. Thus, we demonstrated a simple procedure that can be applied to optimize the binding of test ligands to anticalins and thus shorten in vitro procedures or improve efficiency of laboratory work. The findings of this thesis also provide valuable insight into the details of ligand-protein interactions as the binding site of anticalins can facilitate high selectivity for the binding of investigated small molecules. in silico mutageneza antikalini molekulsko sidranje lipokalinske strukture vezavno mesto in silico mutagenesis anticalins molecular docking lipocalin scaffolds binding sites true true false [A. Špec] Slovenski jezik Angleški jezik Diplomsko delo/naloga 2024-07-01 13:53:24 2024-07-15 07:28:26 2024-08-23 04:09:38 0000-00-00 00:00:00 2024 0 Maribor 0 Maribor 1 spletni vir (1 datoteka PDF (IX, 40 f.)) 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 575.224.4+577.112.34(043.2) 204923651 UN_Spec_Alja_2024.pdf UN_Spec_Alja_2024.pdf 1 557377090C6FCCB8ADD3DEB9AFB14ECE 1b0e3c53bcbcd69342d64c2a946fae49b9b31d9084ff94f8c328de92ccc51022 53ce9cb5-4053-11ef-907b-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=181433 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0