Visualitza QFA_Articles per paraule clau "COVID-19"

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    • openAccess   Advances in the Development of SARS-CoV-2 Mpro Inhibitors 

      Agost Beltrán, Laura; De la Hoz Rodríguez, Sergio; Bou Iserte, Lledó; Rodríguez, Santiago; Fernández de la Pradilla Ibáñez, Adrián; González, Florenci MDPI (2022-04-14)
      Since the outbreak of COVID-19, one of the strategies used to search for new drugs has been to find inhibitors of the main protease (Mpro) of the virus SARS-CoV-2. Initially, previously reported inhibitors of related ...

    • openAccess   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 ...

    • openAccess   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 ...

    • openAccess   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. ...

    • openAccess   Protective Face Masks: Current Status and Future Trends 

      Tuñón Molina, Alberto; Takayama, Kazuo; Redwan, Elrashdy M.; Uversky, Vladimir N.; Andres, Juan; Serrano-Aroca, Ángel American Chemical Society (2021-12-08)
      Management of the COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has relied in part on the use of personal protective equipment (PPE). Face masks, as a representative example of ...

    • openAccess   SiO2-Ag Composite as a Highly Virucidal Material: A Roadmap that Rapidly Eliminates SARS-CoV-2 

      Assis, Marcelo de; pagotto simoes, luiz gustavo; Tremiliosi, Guilherme; Coelho, Dyovani; Minozzi, Daniel; Santos, Renato; Vilela, Daiane C. B.; Rodrigues do Santos, Jeziel; Ribeiro , Lara Kelly; Rosa, Ieda; Mascaro, Lucia; Andres, Juan; Longo, Elson MDPI (2021-03-04)
      COVID-19, as the cause of a global pandemic, has resulted in lockdowns all over the world since early 2020. Both theoretical and experimental efforts are being made to find an effective treatment to suppress the virus, ...