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Št. zadetkov: 3
Discovery of immunoproteasome inhibitors using large-scale covalent virtual screening
Andrea Scarpino, Dávid Bajusz, Matic Proj, Martina Gobec, Izidor Sosič, Stanislav Gobec, György G. Ferenczy, György Keserü M.
Izvirni znanstveni članek
Oznake: immunoproteasome;covalent inhibitor;virtual screening;beta5i selective inhibitor;
Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the %5i subunit of the immunoproteasome. A hierarchical virtual screening cascade including noncovalent and covalent docking steps was applied to a virtual library of over 104,000 c ...
Leto: 2019 Vir: Fakulteta za farmacijo (UL FFA)
Effect of water networks on ligand binding
Tibor Viktor Szalai, Dávid Bajusz, Rita Börzsei, Balázs Zoltán Zsidó, Janez Ilaš, György G. Ferenczy, Csaba Hetényi, György Keserü M.
Izvirni znanstveni članek
Oznake: ligandi;molekularna struktura;molekule;peptidi in proteini;presejalni testi;ligands;molecular structure;molecules;peptides and proteins;screening assays;
Rational drug design focuses on the explanation and prediction of complex formation between therapeutic targets and small-molecule ligands. As a third and often overlooked interacting partner, water molecules play a critical role in the thermodynamics of protein–ligand binding, impacting both the en ...
Leto: 2024 Vir: Fakulteta za farmacijo (UL FFA)
Next-generation heterocyclic electrophiles as small-molecule covalent MurA inhibitors
Péter Ábrányi-Balogh, Aaron Keeley, György G. Ferenczy, László Petri, Tímea Imre, Katarina Grabrijan, Martina Hrast, Damijan Knez, Janez Ilaš, Stanislav Gobec, György Keserü M.
Izvirni znanstveni članek
Oznake: kovalentni inhibitor;heterociklični elektrofili;označevanje cisteina;kvaternizacija;MurA;covalent inhibitor;heterocyclic electrophiles;cysteine labelling;quaternization;
Heterocyclic electrophiles as small covalent fragments showed promising inhibitory activity on the antibacterial target MurA (UDP-N-acetylglucosamine 1-carboxyvinyltransferase, EC:2.5.1.7). Here, we report the second generation of heterocyclic electrophiles: the quaternized analogue of the heterocyc ...
Leto: 2022 Vir: Fakulteta za farmacijo (UL FFA)
Št. zadetkov: 3
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