David Ortega-Alarcon

TL;DR: Quercetin, with well-known pharmacokinetic and ADMET properties, can be considered as a good candidate for further optimization and development, or repositioned for COVID-19 therapeutic treatment.

TL;DR: In this article, the authors used rutin, a natural flavonoid that is the most common glycosylated conjugate of quercetin, as a model combining experimental (spectroscopy and calorimetry) and simulation techniques (docking and molecular dynamics simulations).

TL;DR: In this article, the effect of organoselenium functionalities in the C-8 seleno-quercetin derivatives was explored, and it was shown that a hydrogen bond between the selenium atom and Gln189 residue in the catalytic pocket could explain the higher Mpro activity of 2d and, as a result, its better antiviral profile.

TL;DR: This study characterized the instrument properties and evaluated instrument performance, reproducibility, the effect of different analysis tools, the influence of the experimenter during data analysis, and thus the overall reliability of this method.

TL;DR: In this paper, the natural compound eugenol is shown to be able to hamper the enzymatic activity of 3CLpro, the SARS-CoV-2 main protease, with an inhibition constant in the sub-micromolar range (Ki = 0.81 μM).