Table 3.

Docking scores, energy, e-model scoring and fitness score with AAADHRR hypothesis of visually screened lead zinc natural subsets together with reference molecule (PDB ID.4FFS). Reference molecule and hit Zinc00490333 scores given in bold

Compound	Structure	Glide score		Glide energy		Glide-e model		Fitness score
ZINC/PDB	ZINC/PDB	XP	SP	XP	SP	XP	SP	AAADHRR
4FFS		− 14.128	− 13.451	− 82.231	− 80.655	− 81.651	− 81.224	3.00
ZINC00490333		− 13.650	13.315	− 72.762	− 71.886	− 70.584	− 70.201	2.03
ZINC14138066		− 13.257	− 12.974	− 70.675	− 67.824	− 53.665	− 50.744	1.97
ZINC05594584		− 13.087	− 13.075	− 55.621	− 52.642	− 69.365	− 62.899	1.97
ZINC15376886		− 12.350	− 12.339	− 75.566	− 73.286	− 52.371	− 52.120	1.94
ZINC00040150		− 11.857	− 11.786	− 62.344	− 60.526	− 67.249	− 67.002	2.27
ZINC15377615		− 11.877	− 11.835	− 66.343	− 64.594	− 60.681	− 58.772	1.88
ZINC06575298		− 10.688	− 10.080	− 65.010	− 64.908	− 82.070	− 81.225	1.9