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 rapidly evolving Coronavirus 2019 (COVID-19) pandemic has led to millions of deaths
around the world, highlighting the pressing need to develop effective antiviral …

The coronavirus SARS-CoV-2 main protease, Mpro, is conserved among coronaviruses with
no human homolog and has therefore attracted significant attention as an enzyme drug …

Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

The reverse transcription-polymerase chain reaction (RT-PCR) method has been adopted
worldwide to diagnose severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) …

Purpose: Michael receptor molecules derived from plants are biologically active due to
electrophilic groups in their structure. They can target nucleophilic residues on disease …

We present a detailed computational analysis of the binding mode and reactivity of the novel
oral inhibitor PF-07321332 developed against the SARS-CoV-2 3CL protease. Alchemical …

The development of reliable ways of predicting the binding free energies of covalent
inhibitors is a challenge for computer-aided drug design. Such development is important, for …

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 …

We present the results of classical and QM/MM simulations for the inhibition of SARS‐CoV‐2
3CL protease by a hydroxymethylketone inhibitor, PF‐00835231. In the noncovalent …