Potential interaction of tocotrienols with p-glycoprotein (MDR1/ABCB1a): a molecular docking study / Hazira Mohd Rosley

Multi drug resistance (MDR) remains a significant obstruction to successful chemotherapy. Even though the number of new cancer drugs keep increasing, but its benefit cannot be fully utilized. The ability to predict drug resistance or overcome the MDR problem can be a huge success. P-glycoprotein (Pgp) which is associated with MDR caused the cancer drug to be less effective. Tocotrienols have gained attention as potentially therapeutics for various diseases. However, the efficacy of tocotrienols for the use of chemotherapy has not been fully explored. To clarify the potential of tocotrienols, molecular docking study has been used. Tocotrienols have four derivatives; alpha, beta, gamma and delta-tocotrienol. These derivatives have been docked with Pgp to determine the potential molecular interaction between them using software, AutoDock Vina. For most tocotrienol derivatives, the docking simulation clearly predicted a consistency of location of binding sites. The study of their interaction with Pgp shows gamma and delta-tocotrienol interact to the Gly721. For the beta-tocotrienol, it binds to Ser725.