Ferrocenyl Hydroxy Methyl Coupled Caffeine Synthesis, Density Functional Theory, ADME Prediction and Docking Analysis of It's Binding Interactions to Coronavirus Main Protease

The COVID-19 pandemic has made the World aware of how crucial development cost-effective and scalable antiviral drugs is. Here we report synthesis caffeine-based 8-[(ferrocenyl)(hydroxy)methyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione (FHC), its use as an inhibitor protease (Mpro), essential enzyme for SARS-CoV-2 viral replication. FHC was modelled through density functional theory to get insight properties, fully characterized conventional techniques. Its activity against Mpro investigated using a molecular docking approach, showing excellent binding affinity catalytic dyad His41 Cys145 active sites with energies score ranging from −6.7 −7.0 kcal/mol. conformers bind pocket 44%. Based on detailed investigation, it appears that safe ADME profile, could be potential SARS-CoV-2.