In sillico screening to aim computational efficient inhibitors of caspase-9 by ligand-based pharmacophore modeling

Document Type: Original Article

Authors

1 Department of Medicinal Chemistry, Faculty of Pharmacy and Pharmaceutical Sciences Research Center, Medical Sciences/University of Tehran 14155-6451, Iran

2 Postgraduate Researcher ACROSS ​Centre (Australian Centre for Research on Separation Science) University of Tasmania Hobart​, Australia

Abstract

Apoptosis is very important in the regulation of immune system and any disorder in this process leads to major disease, such as cancer, autoimmune disease and neurodegenerative disorders like ischemia, Alzheimer.
The main rout in apoptosis involves caspase signalling pathway. As caspase-9 function as an initiator in the caspase-cascade, so inhibition of this caspase can stop apoptosis or slow down it. Computational-drug design can be utilized to predict theoretically active and potent inhibitors for target macromolecules. Among all drug design software, Autodock and Ligandscout for docking and pharmacophore screening respectively are helpful software to achieve target inhibitors object.  We used these methods to identify potent substrate inhibitors of caspase-9.

Graphical Abstract

In sillico screening to aim computational efficient inhibitors of caspase-9 by ligand-based pharmacophore modeling

Keywords