Uncovering Flexible Active Site Conformations of SARS-CoV-2 3CL Proteases through Protease Pharmacophore Clusters and COVID-19 Drug Repurposing

Keyphrases

• 3C-like Protease (3CLpro) 15%
• Active Site Conformation 100%
• Active Sites 7%
• Antiviral Activity 15%
• Binding Mechanism 7%
• Boceprevir 15%
• Cluster Consensus 7%
• Cluster Core 15%
• Complex Structure 15%
• COVID-19 15%
• COVID-19 Drugs 100%
• Cytopathic Effect 7%
• Drug Candidates 7%
• Drug Repurposing 100%
• Drug Target 7%
• EC50 7%
• Effective Treatment 7%
• Experimental Testing 7%
• FDA-approved Drugs 7%
• Global Pandemic 7%
• HIV Drugs 7%
• IC50 15%
• IC50 Value 7%
• Inhibition Assay 7%
• Interaction Environment 7%
• Ligand Complexes 7%
• Nelfinavir 15%
• Pharmacophore 100%
• Protease 100%
• Protease Inhibitors 7%
• Proteasome Inhibition 23%
• Repurposing 7%
• SARS-CoV-2 3CL Protease 100%
• Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 7%
• Telaprevir 15%
• Viral 7%
• Virtual Screening 7%

Medicine and Dentistry

• Antiviral Activity 11%
• Antivirus Agent 5%
• Boceprevir 11%
• COVID-19 100%
• Cytopathogenic Effect 5%
• Drug Repositioning 100%
• Human Immunodeficiency Virus 5%
• IC50 11%
• Nelfinavir 11%
• Pandemic 5%
• Pharmacophore 100%
• Proteinase 100%
• Proteinase Inhibition 17%
• Proteinase Inhibitor 5%
• SARS Coronavirus 5%
• Severe Acute Respiratory Syndrome Coronavirus 2 100%
• Telaprevir 11%
• Virtual Screening 5%

Pharmacology, Toxicology and Pharmaceutical Science

• Antiviral Activity 10%
• Antivirus Agent 5%
• Boceprevir 10%
• Drug Repositioning 100%
• EC50 10%
• HIV 5%
• IC50 10%
• Nelfinavir 10%
• Pandemic 5%
• Proteinase 100%
• Proteinase Inhibitor 5%
• Repurposing 5%
• SARS Coronavirus 100%
• Telaprevir 10%
• Virtual Screening 5%