Computational Chemical and Structural Biology
Protein-Ligand Interaction as Cancer Therapeutics
The cell cycle is controlled by a number of proteins in signaling pathways. One such protein is the KRAS protein which links extra-cellular signals with cell growth and proliferation via signal transduction involving activation and deactivation cycle. This activation-deactivation cycle involves nucleotide exchange process that converts inactive GDP bound form to active GTP bound form. Point mutations of Ras (k-Ras) generate constitutively active protein which leads to tumor genesis. Constitutively active Ras is also involved in re-insurgence after cancer therapy. Therefore there is a great deal of interest in search of inhibitors of nucleotide exchange process as potential anticancer drugs.
We are doing a virtual screen of Ligand Library with proteins of interest for identifying potential Cancer Therapeutics.