| Autor: |
Hernández-Serda, Manuel Alejandro, Vázquez-Valadez, Víctor H., Aguirre-Vidal, Pablo, Markarian, Nathan M., Medina-Franco, José L., Cardenas-Granados, Luis Alfonso, Alarcón-López, Aldo Yoshio, Martínez-Soriano, Pablo A., Velázquez-Sánchez, Ana María, Falfán-Valencia, Rodolfo E., Angeles, Enrique, Abrahamyan, Levon |
| Předmět: |
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| Zdroj: |
Pathogens; Oct2024, Vol. 13 Issue 10, p887, 20p |
| Abstrakt: |
The ongoing Coronavirus Disease 19 (COVID-19) pandemic has had a profound impact on the global healthcare system. As the SARS-CoV-2 virus, responsible for this pandemic, continues to spread and develop mutations in its genetic material, new variants of interest (VOIs) and variants of concern (VOCs) are emerging. These outbreaks lead to a decrease in the efficacy of existing treatments such as vaccines or drugs, highlighting the urgency of new therapies for COVID-19. Therefore, in this study, we aimed to identify potential SARS-CoV-2 antivirals using a virtual screening protocol and molecular dynamics simulations. These techniques allowed us to predict the binding affinity of a database of compounds with the virus Mpro protein. This in silico approach enabled us to identify twenty-two chemical structures from a public database (QSAR Toolbox Ver 4.5) and ten promising molecules from our in-house database. The latter molecules possess advantageous qualities, such as two-step synthesis, cost-effectiveness, and long-lasting physical and chemical stability. Consequently, these molecules can be considered as promising alternatives to combat emerging SARS-CoV-2 variants. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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