Molecular docking study of a tocotrienol and P-glycoprotein

• Published in: IEEE Symposium on Computers and Informatics, ISCI 2013
• Main Author: Shaharom R.R.S.; Nayan M.N.; Radzi M.M.N.; Akbar R.; Jusoh S.A.
• Format: Conference paper
• Language: English
• Published: IEEE Computer Society 2013
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84886449436&doi=10.1109%2fISCI.2013.6612393&partnerID=40&md5=04cc936dd0e975e230a79d0ebf521f7a

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. © 2013 IEEE.