Table 4. Binding free energy assessment using MM/GBSA.

Protein	Ligands	MM/GBSA binding score (kcal/mol)
α-DG: α-dystroglycan; MM/GBSA: molecular mechanics/generalized born surface area.
α-DG	3-caffeoylshikimic acid	−45.89
α-DG	Kirenol	−29.06
α-DG	Chrysin	−24.72
α-DG	Nobiletin	−42.89
α-DG	Dasyclamide	−34.74
α-DG	Gigantamide A	−38.44
α-DG	Reticuline	−30.84