An in-silico investigation of volatile compounds in Tulsi and Ginger as a potent inhalant for SARS-CoV-2 treatment

The COVID-19 pandemic caused by SARS-CoV-2 still remains an interesting subject of study just as the exploration of natural compounds as therapeutic agents. The novelty of this work lies in an identification and exploration of active volatile compounds found in the herbal inhalants, which exhibit promising interactions with COVID-19 proteins. The 29 phytochemicals listed from various databases were evaluated for drug-likeness and ADMET properties. Their potential was evaluated through molecular docking with two well-studied protein targets, namely the spike protein (PDB ID: 6MOJ) and Mpro (PDB ID: 6LU7), which are involved in propagating infection. Compound 4: (1S,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene, and compound-22: (2E,6E,10E)-2,6,6,9-tetramethylcycloundeca-2,6,10-trien-1-one demonstrated robust binding affinities with these proteins, exhibiting binding energies of -7.6 and -7.4 kcal/mol for 6MOJ, and -5.8 and -6.2 kcal/mol for 6LU7. In detail analysis and validation for the selected phytochemicals was carried out by MM-GBSA, and Density Functional Theory (DFT) studies. These findings contribute to the exploration of natural compounds from the Indian medicinal herbs Tulsi and Ginger as potential therapeutic agents against COVID-19.