Harnessing Brazilian biodiversity database: identification of flavonoids as potential inhibitors of SARS-CoV-2 main protease using computational approaches and all-atom molecular dynamics simulation

Harnessing Brazilian biodiversity database: identification of flavonoids as potential inhibitors of SARS-CoV-2 main protease using computational approaches and all-atom molecular dynamics simulation

SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) is the etiological agent responsible for the global outbreak of COVID-19 (Coronavirus Disease 2019). The main protease of SARS-CoV-2, Mpro, is a key enzyme that plays a vital role in mediating viral replication and transcription. In this s...

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Bibliographic Details
Main Authors: João Augusto Pereira da Rocha, Renato Araújo da Costa, Andreia do Socorro Silva da Costa, Elaine Cristina Medeiros da Rocha, Anderson José Bahia Gomes, Alencar Kolinski Machado, Solange Binotto Fagan, Davi do Socorro Barros Brasil, Anderson Henrique Lima e Lima
Format: Article
Language:English
Published: Frontiers Media S.A. 2024-02-01
Series:Frontiers in Chemistry
Subjects:
SARS-CoV-2
main protease
flavonoids
drug-likeness
natural products
molecular docking
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2024.1336001/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2024.1336001/full

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