Molecular docking study of a tocotrienol and P-glycoprotein

Multidrug resistance is a major challenge in cancer chemotherapy and is often linked to the overexpression of P-glycoprotein (P-gp). P-gp acts as an energy-requiring efflux pump for various types of natural products and compounds including chemotherapeutic drugs. In this study, tocotrienol, a member of the vitamin E family is studied to explore its potential interaction with the human P-gp. The interaction binding sites of P-gp were predicted and analyzed using Fpocket web server. Two molecular docking programs; FireDock and AutoDock Vina were used to study the interaction between tocotrienol and P-gp. The results suggest that tocotrienol binds to amino acid residues TYR 307 and LYS 934 of P-gp. Both FireDock and AutoDock Vina show consistency in terms of conformations. This study shows potential interactions of tocotrienols with P-gp.