Skip to main content

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. (KAR id:42855)

PDF (Identification of substrates of P-Glycoprotein using in-silico methods) Publisher pdf
Language: English
Download (1MB)
[thumbnail of Identification of substrates of P-Glycoprotein using in-silico methods]
This file may not be suitable for users of assistive technology.
Request an accessible format


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: Divisions > Division of Natural Sciences > Medway School of Pharmacy
Depositing User: Taravat Ghafourian
Date Deposited: 08 Sep 2014 16:49 UTC
Last Modified: 16 Nov 2021 10:17 UTC
Resource URI: (The current URI for this page, for reference purposes)
  • Depositors only (login required):


Downloads per month over past year