Table 2.

Total IFIEs (kcal/mol) for each pair of fragments were decomposed using PIEDA (28) into four energy components; electrostatic, EX, CT + mix, and DI contributions

	Total	Electrostatic	EX	CT + mix	DI
Lanoconazole and heme	−377.2	−584.3	788.6	−563.8	−17.7
Lanoconazole and diclofenac	−27.4	−21.7	16.5	−5.2	−17.0
Diclofenac and Arg73	−119.0	−117.3	9.8	−5.6	−5.9
Diclofenac and Arg193	−39.9	−39.9	0.0	0.0	0.0
Diclofenac and water	−21.8	−31.3	16.6	−5.6	−1.5