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. 2022 Aug 10;9:866719. doi: 10.3389/fmolb.2022.866719

TABLE 1.

Docking scores of the targeted and blind docking simulations of pregnanes with porcine alpha-amylase and human amylase.

Compounds PPA HPA HSA
Targeted score (Kcal/mol) Blind score (Kcal/mol) Targeted score (Kcal/mol) Blind score (Kcal/mol) Targeted score (Kcal/mol) Blind score (Kcal/mol)
Acarbose (E = 852.22) −6.1 −8.2 −6.5 −7.1 −6.2 −7.2
P1 (E = 1048.30) −8.4 −8.5 −8.4 −8.4 −7.7 −7.7
P2 (E = 1688.06) −0.8 −8.5 −7.7 −9.2 −7.9 −8.0
P3 (E = 1455.05) −5.4 −9.3 −8.1 −9.0 −9.0 −9.3
P4 (E = 1489.24) −5.9 −9.4 −8.5 −8.4 −8.9 −8.9

[E = Energy of minimization in universal force field (UFF)].