Table 3.

Comparison of binding energy (kJ/mol) between five candidate drugs and oseltamivir carboxylate

Drug	Componentsa
	ΔEvdw	ΔEele	ΔGpolar	ΔGnonpolar	ΔGbind
l-Arginine	−58.1±13.8	−905.7±64.9	556.7±28.4	−10.4±0.7	−417.5±48.3
Aspartame	−78.8±11.5	−739.8±46.5	542.8±20.3	−14.0±0.8	−289.9±29.6
d-Arginine	−64.9±11.5	−826.5±43.9	529.8±15.4	−10.6±0.6	−372.2±34.1
Zanamivir	−111.5±5.4	−711.8±29.9	533.2±19.0	−14.2±0.5	−304.3±25.2
Benserazide hydrochloride	−62.2±13.7	−888.2±74.3	558.2±30.0	−12.5±0.7	−404.7±46.8
Oseltamivir carboxylate	−101.6±11.7	−329.2±36.6	322.3±45.1	−14.0±1.0	−122.4±24.6

Notes:

^aΔE_vdw, van der Waals contribution; ΔE_ele, electrostatic contribution; the sum of ΔE_vdw and ΔE_ele represents gas-phase energy; ΔG_polar, polar solvation energy; ΔG_nonpolar, nonpolar solvation energy; the sum of ΔG_polar and ΔG_nonpolar denotes solvation free energy; ΔG_bind, binding energy; ΔG_bind = ΔE_vdw + ΔE_ele + ΔG_polar+ ΔG_nonpolar.