Table 1.

Prime MM-GBSA calculations.

ΔG values in Kcal.mol−1
Ratio (MA:β-CD)	Binda	Docking score	Glide Lipob	Glide vdwc	Glide Hbondd	Glide Emodel
1:1 (IC2)	−21.468	−4.575	−2.179	−21.123	−0.042	−26.612
2:1 (IC1)	−37.698	−7.890	−3.454	−37.387	−0.202	−46.262
1:2 (IC3)	−35.995	−7.375	−3.139	−28.990	−0.160	−50.976

^afree energy of binding (Glide energy); ^bfree energy of binding from lipophilic binding; ^cfree energy of binding from van der Waals energy; ^dfree energy of binding from hydrogen bonding.