Gupta and Mohan

These fragments were used as seeds to generate 3097 new dual binding site leads

from the GROW module of LigBuilder. These new leads were further evaluated

by ADMET and molecular docking analysis to obtained hits with good physico-

chemical properties and access their interactions in the dual binding site of AChE

enzyme. Finally, the synthetic feasibility of these leads was evaluated by SYLVIA

software.

Our FBDD strategy identified 15 new promising leads. Moreover, these leads have

all the properties required for drug-like compounds acting as AChEIs. Molecular

docking study of compound 5 allowed us an in depth analysis, and interpretation

of the dual binding site interactions of these inhibitors with the AChE enzyme.

The effective strategy described in this work could be an invaluable tool in the

discovery and optimization of potential drug like leads against specific targets.

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Int. J. Bioinformatics and Biological Sci.: v.2 n.1&2, p. 111-126. March & June 2014