. 2022 Jul 9;33(5):1391–1407. doi: 10.1007/s11224-022-02012-z

Table 2.

Docking results of manually optimised lead compounds

Compound name	Docking score (kcal/mol)	Glide g score (kcal/mol)	MM-GBSA binding score (kcal/mol)	Interaction residues	Nature of interactions	Interaction distance (Å)	No. of synthetic pathways (pathfinder)
Fenbufen	−11.764	−11.819	−20.64	Fe²⁺	Metal co-ordination	2.31	8
				His-313	Pi-Pi stacking	5.34
				Tyr-303	H-bond	2.56
				Tyr-329	H-bond	1.66
				Arg-383	H-bond	1.70
				Arg-383	Salt bridge	2.78
Compound A	−14.268	−14.607	−16.83	Fe²⁺	Metal co-ordination	2.01	3
				Tyr-329	H-bond	2.83
				Tyr-303	H-bond	1.82
				Arg-383	H-bond	2.02
				Arg-383	Salt bridge	2.31
Compound B	−13.611	−13.611	−29.90	Fe²⁺	Metal co-ordination	2.17	2
				Arg-383	H-bond	2.21
				Tyr-303	Salt bridge	1.90
				Tyr-329	H-bond	2.49
				His-313	H-bond	1.65
				Asp-254	Pi-Pi stacking	3.45
				Asp-254	Water bridge	1.75
Compound C	−11.908	−12.691	−36.38	Fe²⁺	Metal co-ordination	2.26	3
				Tyr-303	H-bond	3.27
				Tyr-329	H-bond	2.64
				Arg-383	H-bond	2.87
				Tyr-310	Salt bridge	2.75
				Tyr-310	Pi-Pi stacking	4.87
Compound D	−15.664	−16.205	−13.67	Fe²⁺	Metal co-ordination	2.19	8
				Tyr-329	H-bond	1.90
				Tyr-303	H-bond	2.62
				Arg-383	H-bond	1.89
				Arg-383	Salt bridge	1.01