Year: 2014 | Month: March and June | Volume 2 | Issue 1 and 2
Fragment based de novo Design and aDMmE/Tt Analysis of Dual Binding Site Acetylcholinesterase Inhibitors for Alzheimers Disease
DOI:Coming soon...
Abstract:
Fragment-based de novo design has been successfully carried out to identify novel dual binding site acetylcholinesterase inhibitors. Dataset consists of 18 co-crystallized inhibitors of the acetylcholinesterase enzyme from protein data bank. They were dissected into 31 chemically diverse and commercially available fragments. The newly generated compounds have been filtered through detailed ADMET analysis followed by molecular docking experiment. Finally, synthesis accessibility of the new leads was predicted by SYLVIA software. We identified 15 potential leads from the present study. These virtual screened compounds are expected to be important leads for the search of dual binding site acetylcholinesterase inhibitors and may provide invaluable insights to further understand the structural basis of catalysis and inhibition of acetylcholinesterase enzyme.
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