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Počítačový návrh léků: Kvantově-mechanická studia komplexů mezi proteiny a ligandy a proteiny, ligandy a vodou
Údaje o názvu Počítačový návrh léků: Kvantově-mechanická studia komplexů mezi proteiny a ligandy a proteiny, ligandy a vodou [rukopis] / HARESH Babubhai ajani Další variantní názvy In Silico Drug Design Osobní jméno Babubhai ajani, HARESH, (autor diplomové práce nebo disertace) Překl.náz In Silico Drug Design Vyd.údaje 2018 Poznámka Ved. práce Pavel Hobza Dal.odpovědnost Hobza, Pavel, 1946- (školitel) Dal.odpovědnost Univerzita Palackého. Katedra fyzikální chemie (udelovatel akademické hodnosti) Klíč.slova Computer-Aided Drug Design * Structure-Based Drug Design * Molecular Docking * Scoring functions * Water Thermodynamics Forma, žánr disertace dissertations MDT (043.3) Země vyd. Česko Jazyk dok. angličtina Druh dok. PUBLIKAČNÍ ČINNOST Titul Ph.D. Studijní program Doktorský Studijní program Chemie Studijní obor Fyzikální chemie kniha
Kvalifikační práce Staženo Velikost datum zpřístupnění 00219627-196347198.pdf 9 2.2 MB 02.05.2018 Posudek Typ posudku 00219627-ved-222755375.pdf Posudek vedoucího 00219627-opon-389721364.pdf Posudek oponenta Průběh obhajoby datum zadání datum odevzdání datum obhajoby přidělená hodnocení typ hodnocení 00219627-prubeh-872177667.pdf 07.11.2014 02.05.2018 19.06.2018 S 2
Over the last few decades, computer-aided drug design has emerged as a most successful technique rendering the drug discovery process more efficient and less costly. In the structure-based drug design branch, three-dimensional information on the biomolecular targets is used by the docking and scoring methodologies to find and optimize new ligands. In this dissertation, the following approaches are presented: ligand design, binding mode prediction, structure-activity relationship (SAR), molecular docking, receptor-ligand scoring and bridging water thermodynamics, followed by their application in protein-ligand complexes and host-guest systems. Molecular docking, which has become a powerful and influential tool for studying molecular recognition, aims to predict the binding mode of small molecules toward their biological target. It has been used in several projects: we have predicted the binding modes of a novel and potent inhibitor of CDK2 and FLT3 kinases and covalent inhibitors of AChE, BChE. Further, semi-empirical quantum mechanics-based scoring functions (SQM/COSMO) were used in native pose recognition where the poses had been generated with several docking programs. The SQM/COSMO scoring was compared with classical scoring function. We observed that SQM/COSMO accurately predicted the native poses in two dozen of difficult and diverse protein-ligand systems. Lastly, we discuss the important role of explicit water molecules in protein kinases, hydrolases, serine racemase and host-guest systems. We determined their thermodynamical parameter G which correlated very well with the experimental binding G for protein-ligand complex and host-guest systems.
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