Table 5.

Docking of PHCSBD into FP2 active site

Compound	Ki (μM)	Binding free energy ligand (kcal/mol)	Ligand (kcal/mol) efficiency
BepBeH	0.93 ± 0.61	−10.02 ± 0.78	0.27 ± 0.09
BepINH	1.14 ± 0.81	−8.11 ± 0.49	0.27 ± 0.09
E64	711.70 ± 0.75	−4.29 ± 0.44	0.23 ± 0.10

E64 = reference (cocrystallized) ligand, K_i is the theoretical inhibition constant and like binding energy, lower values indicate more favorable interaction. Ligand efficiency is a concept that expresses the sensitivity of binding affinity to an increase in molecular size. The higher the ligand efficiency the better the molecule is as a drug-lead [13]