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 pK(a) equilibria allowed the identification of the neutral and charged species present in solution that can react with the & sdot;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 M-pro from SARS-CoV-2 by miquelianin has been also evaluated.
Primary Antioxidant Power and Mpro SARS‐CoV‐2 Non‐Covalent Inhibition Capabilities of Miquelianin
Prejanò, Mario;Russo, Nino
;Marino, Tiziana
2024-01-01
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 pK(a) equilibria allowed the identification of the neutral and charged species present in solution that can react with the & sdot;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 M-pro from SARS-CoV-2 by miquelianin has been also evaluated.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
