Exploring Cannabinoids as Potential Inhibitors of SARS-CoV-2 Papain-like Protease: Insights from Computational Analysis and Molecular Dynamics Simulations

• Published in: Viruses Vol. 16; no. 6; p. 878
• Main Authors: Holmes, Jamie, Islam, Shahidul M., Milligan, Kimberly A.
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 30.05.2024; MDPI
• Subjects: Antiviral agents; Antiviral Agents - chemistry; Antiviral Agents - pharmacology; Antiviral drugs; antiviral therapy; Cannabinoids; Cannabinoids - chemistry; Cannabinoids - pharmacology; Cannabis; cannabis compounds; Computer applications; Coronavirus Papain-Like Proteases - antagonists & inhibitors; Coronavirus Papain-Like Proteases - chemistry; Coronavirus Papain-Like Proteases - metabolism; Coronaviruses; COVID-19; COVID-19 Drug Treatment; COVID-19 infection; Cytokines; Health aspects; health services; Humans; immune evasion; Infections; Ligands; Marijuana; Medical innovations; molecular docking; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; molecular dynamics simulations; Mortality; Papain; PLpro; Protease Inhibitors - chemistry; Protease Inhibitors - metabolism; Protease Inhibitors - pharmacology; Proteases; Protein Binding; Proteinase inhibitors; proteinases; Proteins; Replication; SARS-CoV-2; SARS-CoV-2 - drug effects; SARS-CoV-2 - enzymology; Severe acute respiratory syndrome coronavirus 2; Simulation; therapeutics; Viral infections; virus replication; Virus Replication - drug effects; viruses; United States; computational methods; molecular dynamics simulations; viral replication; SARS-CoV-2; molecular docking; cannabis compounds; PLpro; antiviral therapy

The emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has triggered a global COVID-19 pandemic, challenging healthcare systems worldwide. Effective therapeutic strategies against this novel coronavirus remain limited, underscoring the urgent need for innovative approaches...