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Targeting COVID-19 (SARS-CoV-2) main protease through phytochemicals of Albizia lebbeck: molecular docking, molecular dynamics simulation, MM–PBSA free energy calculations, and DFT analysis

Nalban et al., Journal of Proteins and Proteomics, doi:10.1007/s42485-024-00136-w
Apr 2024  
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Quercetin for COVID-19
23rd treatment shown to reduce risk in July 2021
 
*, now with p = 0.0031 from 11 studies.
No treatment is 100% effective. Protocols combine treatments. * >10% efficacy, ≥3 studies.
4,500+ studies for 81 treatments. c19early.org
In Silico study showing potential benefits of quercetin and other phytochemicals from Albizia lebbeck as SARS-CoV-2 main protease (Mpro) inhibitors. Using molecular docking, the authors identified four promising compounds: vicenin 2, myricetin, quercetin, and albigenic acid. 100ns molecular dynamics simulations demonstrated that these compounds significantly impacted the structure of Mpro, with quercetin showing a higher binding free energy than the positive control drug nelfinavir. Density functional theory studies revealed that vicenin 2 was the most reactive compound. The results suggest that vicenin 2, myricetin, and quercetin may be beneficial for COVID-19 by inhibiting the viral main protease.
59 preclinical studies support the efficacy of quercetin for COVID-19:
In Silico studies predict inhibition of SARS-CoV-2, or minimization of side effects, with quercetin or metabolites via binding to the spikeA,2,3,15,17,18,23,31,32,34,35,52,53, MproB,2,4,6,8,10,11,13,16,17,23,27,29-31,35,36,38,53,54, RNA-dependent RNA polymeraseC,2,25, PLproD,30,38, ACE2E,15,16,21,30,34,53, TMPRSS2F,15, helicaseG,22,27, endoribonucleaseH,32, cathepsin LI,19, Wnt-3J,15, FZDK,15, LRP6L,15, ezrinM,33, ADRPN,31, NRP1O,34, EP300P,9, PTGS2Q,16, HSP90AA1R,9,16, matrix metalloproteinase 9S,24, IL-6T,14,28, IL-10U,14, VEGFAV,28, and RELAW,28 proteins. In Vitro studies demonstrate efficacy in Calu-3X,41, A549Y,14, HEK293-ACE2+Z,48, Huh-7AA,18, Caco-2AB,40, Vero E6AC,12,35,40, mTECAD,43, and RAW264.7AE,43 cells. Animal studies demonstrate efficacy in K18-hACE2 miceAF,45, db/db miceAG,43,51, BALB/c miceAH,50, and rats55. Quercetin reduced proinflammatory cytokines and protected lung and kidney tissue against LPS-induced damage in mice50.
Nalban et al., 26 Apr 2024, peer-reviewed, 5 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperQuercetinAll
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