Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (M^pro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study

Table 4

Global reactivity descriptor values of the best docking score of the compounds at the gas phase.

Name	IP (eV)	EA (eV)	η	S	μ	χ	ω
Hesperidin	5.36908	1.62969	1.86970	0.53485	−3.49939	3.49939	6.12285
Pectolinarin	5.64691	2.01827	1.81432	0.55117	−3.83259	3.83259	7.34437
Epigallocatechin gallate	5.65698	1.44329	2.10684	0.47464	−3.55014	3.55014	6.30173
Rhoifolin	6.21753	2.16249	2.02752	0.49321	−4.19001	4.19001	8.77810
Morin	5.80773	1.73255	2.03759	0.49078	−3.77014	3.77014	7.10698

IP = ionisation potential; EA = electron affinity; η = global hardness; S = global softness; μ = chemical potential; χ = electronegativity; ω = electrophilicity index.