Listar INAM_Articles por autoría "b4142568-0480-4843-a58f-543a27f10279"
Mostrando ítems 1-7 de 7
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Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog
Kholodar, Svetlana; Finer-Moore, Janet; Świderek, Katarzyna; Arafet Cruz, Kemel; Moliner, Vicent; Stroud, Robert M.; Kohen, Amnon American Chemical Society (2021-04-08)Methylation of 2-deoxyuridine-5′-monophosphate (dUMP) at the C5 position by the obligate dimeric thymidylate synthase (TSase) in the sole de novo biosynthetic pathway to thymidine 5′-monophosphate (dTMP) proceeds by forming ... -
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 Warhead Modulations on the Covalent Inhibition of SARS-CoV2 Mpro Explored by QM\/MM Simulations
Martí, Sergio; Arafet Cruz, Kemel; Lodola, Alessio; Mulholland, Adrian; Świderek, Katarzyna; Moliner, Vicent American Chemical Society (2021-12-26)The COVID-19 pandemic, caused by the severe acute respiratory syndrome coronavirus-2, SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a simulation study of the inhibition of the SARS-CoV-2 ... -
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
Arafet Cruz, Kemel; Serrano Aparicio, Natalia; Lodola, Alessio; Mulholland, Adrian J.; González, Florenci; Świderek, Katarzyna; Moliner, Vicent Royal Society of Chemistry (2021)The SARS-CoV-2 main protease (Mpro) is essential for replication of the virus responsible for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate the inhibition process of SARS-CoV-2 Mpro ... -
Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents
Arafet Cruz, Kemel; Scalvini, Laura; Galvani, Francesca; Martí, Sergio; Moliner, Vicent; Mor, Marco; Lodola, Alessio American Chemical Society (2023-02-10)Targeted covalent inhibitors hold promise for drug discovery, particularly for kinases. Targeting the catalytic lysine of epidermal growth factor receptor (EGFR) has attracted attention as a new strategy to overcome ... -
QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate
Boneta, Sergio; Arafet Cruz, Kemel; Moliner, Vicent American Chemical Society (2021-06-04)The environmental problems derived from the generalized plastic consumption and disposal could find a friendly solution in enzymatic biodegradation. Recently, two hydrolases from Ideonella sakaiensis 201-F6 and the ...