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. 2021 Apr 26;11(25):15400–15409. doi: 10.1039/d1ra02198b

Binding energy of molecular docking between daucosterol and α-glucosidasea.

Complex Energy of molecular docking (kcal mol−1) ΔGbinding (kcal mol−1)
E binding E vdw E ele E internal E torsional E unbond
Daucosterol–α-glucosidase −9.55 −13.00 −0.43 −3.39 3.88 −3.39 −9.55
a

E binding: predicted binding energy; Evdw: van der Waals energy; Eele: electrostatic energy; Einternal: total internal energy; Etorsional: torsional energy; Eunbond: unbound energy; ΔGbinding: calculated binding energy. ΔGbinding = Evdw + Eele + Einternal + EtorsionalEunbond.