Generic placeholder image

CNS & Neurological Disorders - Drug Targets


ISSN (Print): 1871-5273
ISSN (Online): 1996-3181

Identification of Potent Caspase-3 Inhibitors for Treatment of Multi- Neurodegenerative Diseases Using Pharmacophore Modeling and Docking Approaches

Author(s): Khurshid Ahmad, Vishal M. Balaramnavar, Mohammad H. Baig, Ashwini K. Srivastava, Saif Khan and Mohammad A. Kamal

Volume 13 , Issue 8 , 2014

Page: [1346 - 1353] Pages: 8

DOI: 10.2174/1871527313666141023120843

Price: $65


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.

Rights & Permissions Print Export Cite as
© 2022 Bentham Science Publishers | Privacy Policy