Molecular Docking Simulation Studies on Potent Butyrylcholinesterase Inhibitors Obtained from Microbial Transformation of Dihydrotestosterone

October 2013 in “ Chemistry Central Journal ”

Salman Zafar, M. Iqbal Choudhary, Kourosh Dalvandi, Uzma Mahmood, Zaheer Ul‐Haq

dihydrotestosterone DHT butyrylcholinesterase BChE metabolites α,β-unsaturated carbonyl moiety

TLDR Metabolite 7 is a strong inhibitor for Alzheimer's disease management.

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.

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