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Using molecular docking to determine potential mechanism of quercetin to mitigate COVID-19
Molecular docking allows us to see the strength of ligand-receptor interaction. In using this method, it was found that quercetin showed significant inhibition of 3CLpro and PLpro, two viral proteases of SARS-CoV-2, with docking binding energies of −6.25 and −4.62 kcal/mol, respectively. This bonding demonstrates a potential for quercetin to interfere with SARS-COV-2 replication, since the viral proteases 3CLpro and PLpro play a crucial role in this process. From this, they looked at the interaction that quercetin has on the main SARS-CoV-2 protease, 6LU7. Here, it was found that quercetin formed hydrogen bonds with many of the amino acids within the active site of the protease, including His164, Glu166, Asp187, Gln192, and Thr190. It was also found that there was a strong interaction between quercetin and the S spike protein, particularly at the S protein‐ACE2 receptor interface.
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SARS-CoV-2 (COVID-19)
Biomedical Sciences