The viral main protease is one of the most attractive targets among all key enzymes involved
in the SARS-CoV-2 life cycle. Covalent inhibition of the cysteine145 of SARS-CoV-2 MPRO …

The oral protease inhibitor nirmatrelvir is of key importance for prevention of severe
coronavirus disease 2019 (COVID-19). To facilitate resistance monitoring, we studied …

The COVID-19 pandemic, caused by severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2), has presented an enormous challenge to health care systems and medicine …

We report the results of computational modeling of the reactions of the SARS-CoV-2 main
protease (MPro) with four potential covalent inhibitors. Two of them, carmofur and …

The use of antiviral drugs can promote the appearance of mutations in the target protein that
increase the resistance of the virus to the treatment. This is also the case of nirmatrelvir, a …

Proteases represent common targets in combating infectious diseases, including COVID-19.
The 3-chymotrypsin-like protease (3CLpro) is a validated molecular target for COVID-19 …

Covalent drugs offer higher efficacy and longer duration of action than their noncovalent
counterparts. Significant advances in computational methods for modeling covalent drugs …

Alchemical binding free energy calculations are one of the most accurate methods for
estimating ligand-binding affinity. Assessing the accuracy of the approach over protein …

Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this
context, a hybrid approach using knowledge-and physics-based methods was proposed to …

Computational approaches, including physics-and knowledge-based methods, have
commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main …