Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain

Bulletin of the National Research Centre

Table 10 Docking analysis between designed compound 19h and the target (DNA gyrase)

Ligand	Binding affinity (BA), kcal/mol	Hydrogen bond	Hydrophobic interaction
Ligand	Binding affinity (BA), kcal/mol	Amino acid	Bond length (A^o)	Amino acid
19h	− 21.6	TRP103	2.32531	TRP103
		SER104	2.69785
		GLY120	2.50087
		GLY120	2.27506
		PRO119	2.31546
		VAL278	2.66424
		TRP103	2.63031