Primary Antioxidant Power and Mpro SARS‐CoV‐2 Non‐Covalent Inhibition Capabilities of Miquelianin
The primary antioxidant activity and the non-covalent inhibition capacity of Mpro from SARS-CoV-2 of miquelianin, a derivative of quercetin, were investigated in the mean of DFT calculations and MD simulations respectively. From computations, dual activity of miquelianin resulted, since promising inhibition of ⋅OOH in water environment was calculated and a potential suppression of Mpro enzyme from SARS-CoV-2 was highlighted.
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 ⋅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.
