Listar por autoría "eb0a43db-484a-4500-906d-27eaec123004"
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Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies
Serrano Aparicio, Natalia; Ferrer, Silvia; Świderek, Katarzyna MDPI (2022)20S proteasome is a main player in the protein degradation pathway in the cytosol, thus intervening in multiple pivotal cellular processes. Over the years the proteasome has emerged as a crucial target for the treatment ... -
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 ... -
Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis
Serrano Aparicio, Natalia; Moliner, Vicent; Świderek, Katarzyna American Chemical Society (2021-03-05)20S proteasome is the enzymatic core engine involved in the processes of cellular protein regulation, thus becoming a promising target inter alia in the therapy of many diseases. In this work, the mechanism of the irreversible ... -
On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome
Serrano Aparicio, Natalia; Moliner, Vicent; Świderek, Katarzyna American Chemical Society (2021-09-17)Covalent inhibition of the 20S proteasome is one of the strategies used in the fight against cancer, Chagas’ disease, malaria, tuberculosis, or neurodegenerative disorders. In this work, studies based on quantum ... -
QM/MM studies of autolysis acylation step of 20S Proteasome
Serrano Aparicio, Natalia Universitat Jaume I (2017-11-30) -
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism
Serrano Aparicio, Natalia; Świderek, Katarzyna; Tuñón, Iñaki; Moliner, Vicent; Bertran, Joan Springer (2021-08-25)Ribozymes are huge complex biological catalysts composed of a combination of RNA and proteins. Nevertheless, there is a reduced number of small ribozymes, the self-cleavage ribozymes, that are formed just by RNA and, ...