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Your search keyword '"Mena, Yago"' showing total 3 results
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3 results on '"Mena, Yago"'

1. Supporting information Shedding Light on Dark Chemical Matter: The Discovery of a SARS-CoV-2 Mpro Main Protease Inhibitor through Intensive Virtual Screening and In Vitro Evaluation

Author

Abian, Olga [0000-0001-5664-1729], Thomson, Timothy M. [0000-0002-4670-9440], Rubio-Martínez, Jaime [jaime.rubio@ub.edu], Peralta-Moreno, María Nuria, Mena, Yago, Ortega-Alarcón, David, Jiménez-Alesanco, Ana, Vega, Sonia, Abian, Olga, Velázquez-Campoy, Adrián, Thomson, Timothy M., Pinto, Marta, Granadino-Roldán, José Manuel, Santos Tomás, Marí, Pérez, Juan J., Rubio-Martínez, Jaime, Abian, Olga [0000-0001-5664-1729], Thomson, Timothy M. [0000-0002-4670-9440], Rubio-Martínez, Jaime [jaime.rubio@ub.edu], Peralta-Moreno, María Nuria, Mena, Yago, Ortega-Alarcón, David, Jiménez-Alesanco, Ana, Vega, Sonia, Abian, Olga, Velázquez-Campoy, Adrián, Thomson, Timothy M., Pinto, Marta, Granadino-Roldán, José Manuel, Santos Tomás, Marí, Pérez, Juan J., and Rubio-Martínez, Jaime

Published
2024

2. Shedding Light on Dark Chemical Matter: The Discovery of a SARS-CoV-2 Mpro Main Protease Inhibitor through Intensive Virtual Screening and In Vitro Evaluation

Author

Peralta-Moreno, Maria Nuria, Mena, Yago, Ortega-Alarcon, David, Jimenez-Alesanco, Ana, Vega, Sonia, Abian, Olga, Velazquez-Campoy, Adrian, Thomson, Timothy M., Pinto, Marta, Granadino-Roldán, José M., Santos Tomas, Maria, Perez, Juan J., Rubio-Martinez, Jaime, Peralta-Moreno, Maria Nuria, Mena, Yago, Ortega-Alarcon, David, Jimenez-Alesanco, Ana, Vega, Sonia, Abian, Olga, Velazquez-Campoy, Adrian, Thomson, Timothy M., Pinto, Marta, Granadino-Roldán, José M., Santos Tomas, Maria, Perez, Juan J., and Rubio-Martinez, Jaime

Abstract

The development of specific antiviral therapies targeting SARS-CoV-2 remains fundamental because of the continued high incidence of COVID-19 and limited accessibility to antivirals in some countries. In this context, dark chemical matter (DCM), a set of drug-like compounds with outstanding selectivity profiles that have never shown bioactivity despite being extensively assayed, appears to be an excellent starting point for drug development. Accordingly, in this study, we performed a high-throughput screening to identify inhibitors of the SARS-CoV-2 main protease (Mpro) using DCM compounds as ligands. Multiple receptors and two different docking scoring functions were employed to identify the best molecular docking poses. The selected structures were subjected to extensive conventional and Gaussian accelerated molecular dynamics. From the results, four compounds with the best molecular behavior and binding energy were selected for experimental testing, one of which presented inhibitory activity with a Ki value of 48 ± 5 μM. Through virtual screening, we identified a significant starting point for drug development, shedding new light on DCM compounds.

Published
2024

3. Shedding Light on Dark Chemical Matter: The Discovery of a SARS-CoV-2 M pro Main Protease Inhibitor through Intensive Virtual Screening and In Vitro Evaluation.

Author

Peralta-Moreno, Maria Nuria, Mena, Yago, Ortega-Alarcon, David, Jimenez-Alesanco, Ana, Vega, Sonia, Abian, Olga, Velazquez-Campoy, Adrian, Thomson, Timothy M., Pinto, Marta, Granadino-Roldán, José M., Santos Tomas, Maria, Perez, Juan J., and Rubio-Martinez, Jaime

Subjects
*CHEMICAL inhibitors, *DARK matter, *SARS-CoV-2, *PROTEASE inhibitors, *HIGH throughput screening (Drug development), *DRUG development
Abstract

The development of specific antiviral therapies targeting SARS-CoV-2 remains fundamental because of the continued high incidence of COVID-19 and limited accessibility to antivirals in some countries. In this context, dark chemical matter (DCM), a set of drug-like compounds with outstanding selectivity profiles that have never shown bioactivity despite being extensively assayed, appears to be an excellent starting point for drug development. Accordingly, in this study, we performed a high-throughput screening to identify inhibitors of the SARS-CoV-2 main protease (Mpro) using DCM compounds as ligands. Multiple receptors and two different docking scoring functions were employed to identify the best molecular docking poses. The selected structures were subjected to extensive conventional and Gaussian accelerated molecular dynamics. From the results, four compounds with the best molecular behavior and binding energy were selected for experimental testing, one of which presented inhibitory activity with a Ki value of 48 ± 5 μM. Through virtual screening, we identified a significant starting point for drug development, shedding new light on DCM compounds. [ABSTRACT FROM AUTHOR]

Published
2024
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