Neurodegenerative disorders are due to excessive neuronal apoptosis and the caspase-3 plays a key role in the
apoptotic pathway. The caspase-3 inhibition may be a validated therapeutic approach for neurodegenerative disorders and
an interesting target for molecular modeling studies using both Ligand and structure based approaches. In view of the
above we have generated the Ligand based pharmacophore model using the Discovery studio 2.0 software. In addition to
this a structure based approach has been used to validate the developed pharmacophoric features to gain a deeper insight
into its molecular recognition process. This validated pharmacophore and the docking model was then implemented as a
query for pharmacophore based virtual screening to prioritize the probable hits for the Caspase-3. Two ligands,
ZINC12405015 and ZINC12405043 were finally selected on the basis of their fit values and docking scores. This study
also reveals the important amino acids viz. His-121, Ser-205, Arg-207 which were found to be playing crucial role in the
binding of the selected compounds within the active site of caspase-3.
Keywords: Caspase-3, docking, multi-neurodegenerative disorders, virtual screening.
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