Theta-Defensins to Counter COVID-19 as Furin Inhibitors: In Silico Efficiency Prediction and Novel Compound Design

Table 4

Summary of construct-furin docking scores and ligand (construct) root mean square deviation (RMSD). The top ten orientations of the ligand in the peptide-furin complex are ranked from the best score (minimum energy) to the worst, respectively.

Rank	1	2	3	4	5	6	7	8	9	10
Docking score	-263.2	-230.51	-230.16	-230.06	-224.93	-221.9	-215.8	-215.5	-214.39	-214.27
Ligand RMSD (Å)	66.01	55.96	65.24	62.42	60.49	52.01	68.52	65.05	64.76	71.14