Globally more than 1 million people get colorectal cancer every year resulting in about 715,000 deaths as of 2010 up from 490,000 in 1990. As of 2008 it is the second most common cause of cancer in women and the third most common in men with it being the fourth most common cause of cancer death after lung, stomach, and liver cancer. It is more common in developed than developing countries. The main objective of the present bioinformatics research work is to find out the best de novo drug candidate for potential protein target (CASP9) using Insilico software and tools. In this research, the results clearly represent that the modeled protein target (CASP9) and the designed de novo drug candidates are potential therapeutic agents for cancer research and for higher wet lab studies. Finally we suggest that the designed de novo drugs are efficient candidates in the process of chemical synthesis and which aid in the performance of further research.