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

Table 1

GLIDE-XP energies (kcal/mol) of selected 20 ligands with IC₅₀ values.

Sl. number	Ligand	Source	Energy	IC50 (µM)
1	Ligand1	PubChem	−34.18	3.0
2	Ligand2	PubChem	−36.51	1.29
3	Ligand3	PubChem	−43.10	1.29
4	Ligand4	PubChem	−46.75	1.29
5	Ligand5	PubChem	−38.16	1.29
6	Ligand6	PubChem	−44.67	33.89
7	Ligand7	PubChem	−45.83	0.1
8	Ligand8	ChemDiv	−48.40	15.6
9	Ligand9	ChemDiv	−44.21	86.7
10	Ligand10	ChemDiv	−31.34	32.2
11	Ligand11	ChemDiv	−41.67	12.5
12	Ligand12	ChemDiv	−39.14	3.9
13	Ligand13	ChemDiv	−39.09	26.4
14	Ligand14	ChemDiv	−51.31	75.3
15	Ligand15	PubChem	−42.52	0.12
16	Ligand16	PubChem	−31.57	4.7
17	Ligand17	PubChem	−35.18	1.08
18	Ligand18	PubChem	−36.41	0.009
19	Ligand19	PubChem/DrugBank	−41.00	1.37
20	Ligand20	PubChem/DrugBank	−41.16	1.37