Molecular Docking and Simulation studies of Farnesyl Trasnferase with the potential inhibitor Theflavin

Ras proteins play crucial roles in cell growth regulation, signal transduction and proliferation. Abnormal Ras proteins caused by genetic mutations are more common in human cancers. Activation of Ras occurs by enzymatic attachment of Farnesyl moiety by Farnesyl transferase. It has been proven that Ftase is a potential anticancer protein target. In this study we perform a virtual screening using polyphenol derivative from various sources against Ftase and establish ‘Theaflavin’ an antioxidant polyphenol extracted from Camellia sinensis (tea), as a potential inhibitor. This conclusion is further supported by comparative studies of molecular docking and 10 nS molecular dynamics simulation with ‘Tipifarnib’ (Zarnestra) a preclinical Ftase inhibitor.