Insight into Tyrosine-Containing Pharmaceuticals as Potential Inhibitors of SARS-CoV-2 3CLpro and NSP16: Structural Analysis, Docking Studies, Molecular Dynamics Simulations, and Density Functional Theory Investigations

Tyrosine-containing pharmaceuticals’ (TPh) potential to inhibit SARS CoV-2 3-chymotrypsin-like proteases (3CLpro) and nonstructural protein 16 (NSP16) has been explored using docking studies, molecular dynamics simulations, density functional theory. The TPh with FDA approval showed excellent contact the active site pockets of 3CLpro NSP16. Their binding affinity scores ranged from −5.8 −4.9 kcal/mol −6.3 −4.8 for NSP16, respectively. A 100-ns simulation confirmed stability carbidopa/NSP16 complex N-acetyl tyrosine both target enzymes. Further, HOMO-LUMO transitions, orbitals, dipole moments carbidopa, droxidopa, were computed theory (DFT). Considering carbidopa’s substantial inhibitory activity, it is recommended investigate them further in order explore their application treatment COVID-19 or any other coronaviruses future.