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...
| Published in: | IEEE Symposium on Computers and Informatics, ISCI 2013 |
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| Main Author: | |
| Format: | Conference paper |
| Language: | English |
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IEEE Computer Society
2013
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84886449436&doi=10.1109%2fISCI.2013.6612393&partnerID=40&md5=04cc936dd0e975e230a79d0ebf521f7a |
| Summary: | 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. |
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| DOI: | 10.1109/ISCI.2013.6612393 |