Primary Antioxidant Power and Mpro SARS-CoV-2 Non-Covalent Inhibition Capabilities of Miquelianin

Chem Asian J. 2024 Apr 16;19(8):e202400079. doi: 10.1002/asia.202400079. Epub 2024 Mar 20.

Abstract

The antioxidant power of quercetin-3-O-glucuronide (miquelianin) has been studied, at the density functional level of theory, in both lipid-like and aqueous environments. In the aqueous phase, the computed pKa equilibria allowed the identification of the neutral and charged species present in solution that can react with the ⋅OOH radical. The Hydrogen Atom Transfer (HAT), Single Electron Transfer (SET) and Radical Adduct Formation (RAF) mechanisms were considered, and the individual, total and fraction corrected rate constants were obtained. Potential non-covalent inhibition of Mpro from SARS-CoV-2 by miquelianin has been also evaluated.

Keywords: OOH radical; SARS-CoV-2 main protease inhibition; antioxidant power; kinetic constants; reaction mechanism.

MeSH terms

  • Antioxidants* / chemistry
  • Antioxidants* / pharmacology
  • Antiviral Agents / chemistry
  • Antiviral Agents / pharmacology
  • COVID-19 / virology
  • Coronavirus 3C Proteases / antagonists & inhibitors
  • Coronavirus 3C Proteases / chemistry
  • Coronavirus 3C Proteases / metabolism
  • Coronavirus M Proteins*
  • Density Functional Theory
  • Humans
  • Quercetin / analogs & derivatives
  • Quercetin / chemistry
  • Quercetin / pharmacology
  • SARS-CoV-2* / drug effects

Substances

  • Antioxidants
  • Quercetin
  • Coronavirus 3C Proteases
  • Antiviral Agents
  • 3C-like proteinase, SARS-CoV-2
  • membrane protein, SARS-CoV-2
  • Coronavirus M Proteins