Search Results - "Mihalovits, Levente M"

Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors by Mihalovits, Levente M., Ferenczy, György G., Keserű, György M.

“…[Display omitted] The ubiquitin–proteasome system is responsible for the degradation of proteins and plays a critical role in key cellular processes. While the…”
Get full text

The role of quantum chemistry in covalent inhibitor design by Mihalovits, Levente M., Ferenczy, György G., Keserű, György M.

“…The recent ascent of targeted covalent inhibitors (TCI) in drug discovery brings new opportunities and challenges to quantum chemical reactivity calculations…”
Get full text

Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? by Mihalovits, Levente M, Szalai, Tibor V, Bajusz, Dávid, Keserű, György M

“…The concept of DNA-encoded libraries (DELs) enables the experimental screening of billions of compounds simultaneously, offering an unprecedented boost in the…”
Get full text

Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices by Rácz, Anita, Mihalovits, Levente M., Bajusz, Dávid, Héberger, Károly, Miranda-Quintana, Ramón Alain

“…Molecular dynamics (MD) is a core methodology of molecular modeling and computational design for the study of the dynamics and temporal evolution of molecular…”
Get full text

Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations by Mihalovits, Levente M, Ferenczy, György G, Keserű, György M

“…Covalent inhibitors have been gaining increased attention in drug discovery due to their beneficial properties such as long residence time, high biochemical…”
Get full text

Catalytic Mechanism and Covalent Inhibition of UDP‑N‑Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials by Mihalovits, Levente M, Ferenczy, György G, Keserű, György M

“…UDP-N-acetylglucosamine enolpyruvyl transferase (MurA) catalyzes the first step in the biosynthesis of the bacterial cell wall. This pathway is essential for…”
Get full text

Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones by Mihalovits, Levente M., Kollár, Levente, Bajusz, Dávid, Knez, Damijan, Bozovičar, Krištof, Imre, Tímea, Ferenczy, György G., Gobec, Stanislav, Keserű, György M.

“…Heterocyclic thiones have recently been identified as reversible covalent warheads, consistent with their mild electrophilic nature. Little is known so far…”
Get full text

Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRas G12C by Péczka, Nikolett, Ranđelović, Ivan, Orgován, Zoltán, Csorba, Noémi, Egyed, Attila, Petri, László, Ábrányi-Balogh, Péter, Gadanecz, Márton, Perczel, András, Tóvári, József, Schlosser, Gitta, Takács, Tamás, Mihalovits, Levente M, Ferenczy, György G, Buday, László, Keserű, György M

“…Covalent drugs might bear electrophiles to chemically modify their targets and have the potential to target previously undruggable proteins with high potency…”
Get full text

Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRasG12C by Péczka, Nikolett, Ranđelović, Ivan, Orgován, Zoltán, Csorba, Noémi, Egyed, Attila, Petri, László, Ábrányi-Balogh, Péter, Gadanecz, Márton, Perczel, András, Tóvári, József, Schlosser, Gitta, Takács, Tamás, Mihalovits, Levente M., Ferenczy, György G., Buday, László, Keserű, György M.

“…Covalent drugs might bear electrophiles to chemically modify their targets and have the potential to target previously undruggable proteins with high potency…”
Get full text