Table 2.

Binding free-energy (in kcal.mol⁻¹) values obtained from MM/GBSA, MM/PBSA, and SIE approaches in kcal·mol⁻¹.

	BPH1	BPH2	BPH3
Experimental	−8.82 a,b	−7.0 a,c	(n/d)
MM/GBSA	−96.07	−71.72	−82.96
MM/PBSA	−107.09	−82.64	−110.73
SIE	−13.53	−13.49	−14.37

^a Results converted to kcal.mol⁻¹ based on inhibition constants obtained against KDO8P synthase from ^b E. coli [31] and ^c N. meningitidis [22]. (n/d) Not Determined.