Understanding enzyme mechanisms is essential for unraveling the complex molecular
machinery of life. In this review, we survey the field of computational enzymology …

Resistance of SARS-CoV-2 to antivirals was shown to develop in immunocompromised
individuals receiving remdesivir. We describe an immunocompromised patient who was …

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 SARS-CoV-2 main protease (Mpro) plays an essential role in the coronavirus lifecycle
by catalyzing hydrolysis of the viral polyproteins at specific sites. Mpro is the target of drugs …

Coronavirus 3C-like proteases (3CLpro) are critical for viral replication and provide targets
for antiviral drugs. Using the enteropathogenic alphacoronavirus porcine epidemic diarrhea …

Structural and dynamic characteristics of protein pockets remarkably influence their
biological functions and are also important for enzyme engineering and new drug research …

Nirmatrelvir, a pivotal component of the oral antiviral Paxlovid for COVID-19, targets the
SARS-CoV-2 main protease (Mpro) as a covalent inhibitor. Here, we employed combined …

Kratom, Mitragyna speciosa, is one of the most popular herbs in the West and Southeast
Asia. A number of previous works have focused on bioactive alkaloids in this plant; however …

Heterocyclic thiones have recently been identified as reversible covalent warheads,
consistent with their mild electrophilic nature. Little is known so far about their mechanism of …

The main proteinase (Mpro), or 3CLpro, is a critical enzyme in the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) lifecycle and is responsible for breaking down and …