Isolation and investigation of cannflavins from leaves as potential anti-SARS-CoV-2 agents targeting the Papain-Like Protease.

This study aimed to isolate and identify three prenylflavonoids (cannflavin A, B, and C) from leaves using different chromatographic techniques. The potential of the isolated compounds against SARS-CoV-2 was suggested through several analysis. Structural similarity studies against nine co-crystallized ligands of SARS-CoV-2's proteins indicated the similarities of the isolated cannflavins with the SARS-CoV-2 Papain-Like Protease (PLP) ligand, . Then, flexible allignment study confirmed this similarity. Docking experiments showed successful binding of all cannflavins within the active pocket of PLP, with energies comparable to . Among them, cannflavin A demonstrated the most similar binding mode, while cannflavin C exhibited the best energy. Molecular dynamics (MD) simulations and MM-GPSA confirmed the accurate binding of cannflavin A to the PLP. ADMET studies indicated favourable drug-like properties for all three compounds, suggesting their potential as anti-SARS-CoV-2 agents. Further and investigations are necessary to validate these findings and establish their efficacy and safety profiles.