Table 4.

The calculated binding energies of AA and QUR against targets (GABA (A2), GABA (A5), GABA (B1), and GABA (B2)) complexes.

Complex Name	∆GvdW (kJ/mol)	∆Gelec (kJ/mol)	∆Gpol (kJ/mol)	∆Gnonpol (kJ/mol)	∆E (MM-PBSA) (kJ/mol)
GABA A2-AA	−65.844	−48.201	97.412	−9.442	−26.074
GABA A2-QUR	−68.791	−7.920	53.211	−10.038	−33.538
GABA A5-AA	−48.923	−45.689	70.275	−7.732	−32.068
GABA A5-QUR	−61.891	−38.976	82.465	−8.669	−27.071
GABA B1-AA	−61.664	−31.617	78.994	−7.740	−22.027
GABA B1-QUR	−76.362	−78.516	142.703	−12.908	−25.083
GABA B2-AA	−75.571	−46.703	122.131	−10.228	−14.629
GABA B2-QUR	−82.083	−52.631	128.317	−10.453	−16.850