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. Author manuscript; available in PMC: 2019 Jun 30.
Published in final edited form as: Tetrahedron. 2018 Jul 17;74(35):4592–4600. doi: 10.1016/j.tet.2018.07.027

Table 3.

GABA computational affinity of acetylated products.

Compd GABA-A ΔG (kcal/mol)a Kd (μM)b
Zolpidem (4) −7.6 2.6
9 −7.4 3.7
11 −7.7 2.2
13 −8.1 1.1
17 −7.4 3.7
21 −7.7 2.2
28 −8.0 1.3
a

Calculated with AutoDock Vina.

b

Calculated using Kd = e−ΔG/RT at 298 K.