Computational screening of lichen bioactive compounds as a potential antiviral agent against SARS-CoV-2 main...

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a highly transmissible novel coronavirus, sparked the global pandemic, COVID-19, in 2020. Research primarily targeted specific drugs to block this virus, with natural products emerging as promising and reliable treatments. Lichens represent a valuable source of antiviral drugs. Specific secondary metabolites present in lichens with known antiviral properties have been researched. The current work focussed on the molecular docking of antiviral compounds from lichen against two possible targets, the main proteases of the SARS-CoV-2 virus (Mpro PDB ID: 6W63 and 6Y84). Other drugs were evaluated to the same possible targets to compare their inhibitory effects against proteins and identify particular medication for the treatment of COVID-19. Additionally, Molecular dynamics simulation and ADMET prediction was carried out. The docking results showed that alectorialic acid with 6Y84 and 6W63 had a docking score of -10.92 kcal/mol and - 14.34 kcal/mol, respectively. Molecular dynamics simulation of the alectorialic acid with target protein complexes for 500 ns confirm the reliability of the drug and compound's binding capability to the target. Our findings suggest that alectorialic acid, a bioactive compound from lichen, is a potential drug for COVID-19 treatment.