Miquelianin: primary antioxidant power and Mpro SARS-CoV-2 non-covalent inhibition capabilities from computational investigations

Chem Asian J. 2024 Feb 28:e202400079. doi: 10.1002/asia.202400079. Online ahead of print.ABSTRACTThe 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 allows 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 total rate constants were obtained. Potential non covalent inhibition of Mpro from SARS-CoV-2 by miquelianin has been also been evaluated.PMID:38415945 | DOI:10.1002/asia.202400079
Source: Chemistry, an Asian Journal - Category: Chemistry Authors: Source Type: research