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Identification of substrates of P-Glycoprotein using in-silico methods

Ghafourian, Taravat (2013) Identification of substrates of P-Glycoprotein using in-silico methods. Master of Science (MSc) thesis, Universities of Kent and Greenwich.

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Abstract

The ABC transporter superfamily is one of the largest and abundant families of proteins. It is a large group of proteins that transport a range of substances in cell systems. The ABC transporter P-glycoprotein (ABCB1, P-gp), a polyspecific protein has demonstrated its function as a transporter of hydrophobic drugs as well as transporting lipids, steroids and metabolic products. As well as this, previous studies have shown that P-gp is over expressed in cancerous tissues and plays a role in multidrug resistance. In this study, in-silico methods were used to dock a data set of compounds to P-glycoprotein structures available in the Protein data bank. Binding sites were defined using co-crystallised ligand structures of P-gp and docking energies were calculated using MOE. Statistical models were built to gain a better understanding of how compounds may interact with P-gp. The protein was able to bind to structurally different compounds and results indicate that LogP is the most important factor for drug binding to P-glycoprotein.

Item Type: Thesis (Master of Science (MSc))
Thesis advisor: Ghafourian, Taravat
Subjects: Q Science > Q Science (General) > Q335 Artificial intelligence
Q Science > QD Chemistry
R Medicine > RM Therapeutics. Pharmacology
R Medicine > RS Pharmacy and materia medica
Divisions: Faculties > Sciences > Medway School of Pharmacy
Depositing User: Taravat Ghafourian
Date Deposited: 08 Sep 2014 16:49 UTC
Last Modified: 29 May 2019 13:03 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/42855 (The current URI for this page, for reference purposes)
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