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

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.

Keywords:

Apoptosis , Regulation , caspase signalling , Computational-drug design , In sillico screening , pharmacophore modeling