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 5

Statistics of molecular descriptors of ligands using DFT.

Compound	Total energy () (in eV)	Molecular dipole moment (Debye)	(eV)	(eV)	(eV)	Absolute hardness ()	Global softness ()	Electronegativity ()	Chemical potential ()	Electrophilicity index ()
Glycyrrhizin	-77321.04	8.97	-6.25	-1.28	4.97	2.48	0.20	-3.76	3.76	2.85
Rutin	-2237.71	7.53	5.05	3.83	-1.22	-0.61	-0.82	4.44	-4.44	-16.19
Naringin	-2101.18	8.0019	-5.97	-1.30	4.67	2.33	0.12	-2.33	2.33	1.16
Violaxanthin	-1858.70	0.4315	-4.87	-1.69	3.18	1.59	0.31	-1.59	1.59	0.79