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

Table 4

Binding free energies derived from MM-GBSA calculations using single protein-ligand complexes (unit: kcal/mol).

Sl. number	Ligand
		1	Ligand7	−20.706	−42.822			6.453	24.162	−20.698	−53.611
2	Ligand8	−24.938	−37.107	2.206	16.482	−28.798	−72.155
3	Ligand19	−26.933	−42.448	1.552	27.567	−34.550	−74.812