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Table 4 Molecular docking studies of biotransformed DHT derivatives inside the binding cavity of BChE (PDB ID 1P0P)

From: Molecular docking simulation studies on potent butyrylcholinesterase inhibitors obtained from microbial transformation of dihydrotestosterone

Compounds Inhibition potency IC50 ± SEM [μM] Binding free energy (Kcal/mol)
1 Inactive NAc -6.64
2 Inactive NAc -6.73
3 Inactive NAc -6.43
4 Active 109.4 ± 1 -6.70
5 Active 11.8 ±0.5 -6.74
6 Active 20.5 ±0.2 -6.57
7 Active 12.9 ±0.7 -6.82
Galanthamine (Standard) Active 4.9 ± 0.3 -6.26