Structural Insights and Potential Inhibitor Identification Based on the Benzothiazole Core for Targeting Pteridine Reductase 1.

Leishmaniasis is reported as the second most common protozoonosis, with the highest prevalence and mortality rate. Among the Leishmania drug targets, Pteridine Reductase 1 of (PTR1) proved to be promising because Leishmania is auxotrophic for folates. Thus, this study employed a combination of ligand- and structure-based approaches to screen new benzothiazole compounds as PTR1 inhibitor candidates.

A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers.

The main-protease (M) catalyzes a crucial step for the SARS-CoV-2 life cycle. The recent SARS-CoV-2 presents the main protease (M) with 12 mutations compared to SARS-CoV (M). Recent studies point out that these subtle differences lead to mobility variances at the active site loops with functional implications.