A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

Table 6

Chemical reactivity of recommended lead compounds compared with remdesivir.

L/N	HOMO (eV)	LUMO (eV)	HOMO-LUMO gap (eV)	Chemical potential	Hardness	Softness	Electronegativity	Electrophilicity
L-1	−0.197	−0.068	0.129	−0.132	0.064	15.503	0.132	0.136
L-16	−0.196	−0.022	−0.109	0.109	0.087	11.494	0.109	0.068
Remdesivir	−0.222	−0.051	0.170	−0.136	0.136	0.085	−0.136	0.110