Table 2.

Calculated interaction energy (kcal mol^-1) of (Z)- or (E)-teriflunomide (2) with arginine via water molecule – conformers XVIII−XXIII; E_H2O – interaction energy of 2 with water; E – interaction energy of 2–water–arginine adduct; B3LYP/6-31G(d,p) level of theory

Teriflunomide 2	E isomer	Z isomer	E isomer		Z isomer
Complex	2–water		2–water–arginine
Group of 2	E H2O [kcal mol-1]	E H2O [kcal mol-1]	Conformer	E [kcal mol-1]	Conformer	Z [kcal mol-1]
OH	−14.24	−11.50	XVIII	−23.95	XXI	−76.70
NH	−5.80	−6.50	XIX	−11.20	XXII	−8.82
CO	−4.18	−1.89	XX	−3.26	XXIII	−11.59