Molecular Docking Simulation Studies on Potent Butyrylcholinesterase Inhibitors Obtained from Microbial Transformation of Dihydrotestosterone
October 2013
in “
Chemistry Central Journal
”
Studysummary This study found that microbial transformation of dihydrotestosterone with two types of fungi produced eight metabolites, among which metabolites 5–7 were significant inhibitors of butyrylcholinesterase, suggesting potential in Alzheimer's disease management.
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The study investigated the microbial transformation of dihydrotestosterone (DHT) using fungal cultures, resulting in eight metabolites, with metabolites 5–7 identified as significant butyrylcholinesterase (BChE) inhibitors, important for Alzheimer's disease management. Metabolite 7 showed the highest potency with an IC50 of 12.9 ± 0.7 μM. Molecular docking studies confirmed these metabolites effectively bound to the BChE binding pocket, similar to the standard inhibitor galanthamine. The presence of a conjugated ketone system, particularly an α,β-unsaturated carbonyl moiety in ring "A," was crucial for their activity, providing insights for designing new BChE inhibitors.
