Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2

Table 6

Electron density maps of ligands.

Compound	DFT optimized structure	HOMO	LUMO
Glycyrrhizin
Rutin
Naringin
Violaxanthin