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

Table 3

The best poses and their hydrogen bond distance in Å.

Ligands	Hydrogen bond interactions	Distance (Å)
Ligand7	Gly151 O⋯H-O (Lig)	2.29
	Ile36 O⋯H-O (Lig)	2.00
Ligand8	Lig N-H⋯O Phe130	1.72
	Tyr150 O⋯H-O Lig	2.16
	Gly153 N-H⋯N Lig	2.41
Ligand19—pose 1	Lig N-H⋯O Phe130	2.09
	Gly151 O⋯H-N (Lig)	2.03
	Lig N-H⋯O Asp75	1.81
Ligand19—pose 2	Gly151 O⋯H-O Lig	2.03
	Lig N-H⋯O Gly153	2.48
	Lig N-H⋯O Asp75	2.43
	Lig N-H⋯H Asp75	2.44
	Lig N-H⋯O Phe130	2.06