European Journal of Molecular & Clinical Medicine

Abstract

Understanding the inhibitory mechanism of thymoquinone targeting proteins involved in lung cancer. Thymoquinone were reported as possible anti-cancer drug targeting the gene containing protein like GTPase KRas in the cancer inducing pathways and we have used molecular docking in order to understand the underlying mechanism. The target proteins were preferred from various studies in cancer inducing pathways were docked by thymoquinone and also with its analogue poloxime. Protein-ligand complexes were selected based on the binding energy ranked from lowest to highest according to thymoquinone. Our results identified that thymoquinone inhibiting GTPase KRas, Sir-2, ALK5 and β-Catenin,. The docking study also establishes the multifaceted role of thymoquinone as a chemo preventive anti-cancer agent against lung cancer. These in-silico study report would be the substantial platform for the drugs to be focused in future for in-vitro and in-vivo studies for exploring its multitude function for providing a functional strategy for using as a therapeutic agent against cancer.