Computational Discovery of SARS-CoV-2 Main Protease Inhibitors Via a Virtual Screening, Molecular Docking, Molecular Dynamics and MM/PBSA Calculations-Driven Approach
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DOI: 10.1039/d4nj03475a
Abstract: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), responsible for coronavirus disease 2019 (COVID-19), has evoked a global pandemic. Due to its rapid transmission rate and severity of illness, the... read more here.
Keywords: sars cov; discovery sars; main protease; cov main ... See more keywords
Discovery of SARS-CoV-2 3CLPro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein–Ligand Interactions
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DOI: 10.3390/ijms23042392
Abstract: As the etiological agent for the coronavirus disease 2019, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) challenges the ongoing efforts of vaccine development and drug design. Due to the accumulating cases of breakthrough infections, there… read more here.
Keywords: catalytic dyad; discovery sars; cov 3clpro; dyad histidine ... See more keywords