Listar QUIO_Articles por autoría "f3f7e181-80e7-4ac9-9b4c-d23cbb788e12"
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Catalytic enantioselective epoxidation of nitroalkenes
Vidal-Albalat, Andreu; Świderek, Katarzyna; Izquierdo Ferrer, Javier; Rodríguez, Santiago; Moliner, Vicent; González, Florenci Royal Society of Chemistry (2016)Nitroepoxides are potentially exploitable as synthons with vicinal electrophilic centers. Nevertheless, although advances have been made in the field, enantioselective epoxidation of nitroalkenes is still a challenging ... -
Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases
Arafet Cruz, Kemel; González, Florenci; Moliner, Vicent Wiley (2021-04-14)A computational study of the two possible inhibition mechanisms of rhodesain cysteine protease by the dipeptidyl enoate Cbz-Phe-Leu-CH=CH−CO2C2H5 has been carried out by means of molecular dynamics simulations with hybrid ... -
Impact of the Recognition Part of Dipeptidyl Nitroalkene Compounds on the Inhibition Mechanism of Cysteine Proteases Cruzain and Cathepsin L
Arafet Cruz, Kemel; Royo, Santiago; Schirmeister, Tanja; Barthels, Fabian; González, Florenci; Moliner, Vicent American Chemical Society (2023-05-05)Cysteine proteases (CPs) are an important class of enzymes, many of which are responsible for several human diseases. For instance, cruzain of protozoan parasite Trypanosoma cruzi is responsible for the Chagas disease, ... -
Impact of the Warhead of Dipeptidyl Keto Michael Acceptors on the Inhibition Mechanism of Cysteine Protease Cathepsin L
Fernández de la Pradilla Ibáñez, Adrián; Royo, Santiago; Schirmeister, Tanja; Barthels, Fabian; Świderek, Katarzyna; González, Florenci; Moliner, Vicent American Chemical Society (2023-10-03)Cathepsin L (CatL) is a lysosomal cysteine protease whose activity has been related to several human pathologies. However, although preclinical trials using CatL inhibitors were promising, clinical trials have been ... -
Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2
Medrano Martin, Francisco Javier; De la Hoz Rodríguez, Sergio; Martí, Sergio; Arafet Cruz, Kemel; Schirmeister, Tanja; Hammerschmidt, Stefan Josef; Müller-Ruttloff, Christin; González-Martínez, Águeda; Santillana Heras, Elena; Ziebuhr, John; Romero Garrido, Antonio; Zimmer, Collin; Weldert, Annabelle Carolin; Zimmermann, Robert; Lodola, Alessio; Świderek, Katarzyna; Moliner, Vicent; González, Florenci Springer Nature (2024-01-18)The coronavirus disease 2019 (COVID-19) pandemic continues to represent a global public health issue. The viral main protease (Mpro) represents one of the most attractive targets for the development of antiviral drugs. ... -
Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase
Świderek, Katarzyna; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent ACS Publications (2015)In the past decade, L-Lactate Dehydrogenase (LDH) has become an extremely useful marker in both clinical diagnosis and in monitoring the course of many human diseases. It has been assumed since the 1980s that the full ... -
Protein Flexibility and Preorganization in the Design of Enzymes. The Kemp Elimination Catalyzed by HG3.17
Świderek, Katarzyna; Tuñón, Iñaki; Moliner, Vicent; Bertran, Joan ACS Publications (2015)A recently designed enzyme, HG3.17, obtained by directed evolution, has shown a catalytic activity close to natural enzymes. Hybrid QM/MM molecular dynamics simulations for the Kemp elimination in this new enzyme have ... -
Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones
Arafet Cruz, Kemel; Ferrer Castillo, Silvia; González, Florenci; Moliner, Vicent Royal Society of Chemistry (2017)Cysteine proteases are the most abundant proteases in parasitic protozoa and they are essential enzymes to the life cycle of several of them, thus becoming attractive therapeutic targets for the development of new ... -
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes
Arafet Cruz, Kemel; González, Florenci; Moliner, Vicent Wiley (2020-02-11)In this work a computational study of the mechanism of inhibition of cruzain, rhodesain, and cathepsin L cysteine proteases by the dipeptidyl nitroalkene Cbz‐Phe‐Ala‐CH=CH‐NO2 has been carried out by means of molecular ...