In silico approach for the rational design of tankyrase i inhibitors–A case study on flavone based anticancer leads

In the present study, a series flavones were selected form the literature. The selected compounds were docked at the active site of Tankyrase I utilizing extra precision docking protocol. The docking scores of the selected compounds were then compared with a standard reported in the literature. The compounds showed comparable binding affinity at the active site of Tankyrase I. The study also enabled us in identifying the possible substitution sites to enhance the activity as well as selectivity towards the enzyme Tankyrase I. This could help the researchers in identifying lead molecule for colorectal cancer.