In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors

Table 7

Frontier Molecular Orbital Energies of optimized structures of Ligands19, 7, 8, and 20 at M06/6-31g(d) level in gas phase. Highest Occupies Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), and HOMO-LUMO gap (HLG).

System	HOMO (eV)	LUMO (eV)	HLG (kcal/mol)
Ligand19	−0.199	−0.0751	2.86
Ligand7	−0.2334	−0.0299	4.69
Ligand8	−0.2287	−0.0656	3.76
Ligand20	−0.2192	−0.0707	3.42