Glutathione transferase-P1-1 binding with naturally occurring ligands: assessment by docking simulations

Anupam J. Das, Sreeda Chalil, P Nigam, Pamela Magee, Omar Janneh, Richard Owusu-Apenten

Research output: Contribution to journalArticle

Abstract

Glutathione transferase-P1-1 (hGSTP1-1), which is associated with acquired drug resistance in some tumour cells, requires two identical subunits for full activity. Naturally occurring inhibitors for GSTP1-1 quaternary structure could be interesting therapeutic agents. The aim of this study was to investigate potential binding sites for hGSTP1-1 interaction with ligands many of which occur naturally. Simulations were performed with commercial docking software and with GST monomer or dimer as template. Docking results using hGSTP1-1 dimer showed one binding site for most of the ligands tested. Lycopene, glutathione, ellagic acid, ethacrynic acid, quercetin, caffeic acid, ferulic acid, porphyrin, curcumin, cinnamic acid, and also α-tocopherol bound at the enzyme dimer subunit-subunit interface. In contrast, investigations using hGSTP1-1 monomer revealed three additional sites for ligand binding. In conclusion, the docking simulations suggest that the enzyme subunit interface may be important for hGSTP1-1 interactions with ligands. These findings may provide valuable insights for further research to identify naturally occurring therapeutic agents.
LanguageEnglish
Pages401-407
JournalJournal of Biophysical Chemistry
Volume02
Issue number04
DOIs
Publication statusPublished - 2011

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Glutathione S-Transferase pi
Ligands
ferulic acid
Binding Sites
Ellagic Acid
Ethacrynic Acid
Curcumin
Quercetin
Porphyrins
alpha-Tocopherol
Enzymes
Drug Resistance
Glutathione
Software
Therapeutics
Research
Neoplasms

Cite this

Das, Anupam J. ; Chalil, Sreeda ; Nigam, P ; Magee, Pamela ; Janneh, Omar ; Owusu-Apenten, Richard. / Glutathione transferase-P1-1 binding with naturally occurring ligands: assessment by docking simulations. In: Journal of Biophysical Chemistry. 2011 ; Vol. 02, No. 04. pp. 401-407.
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Glutathione transferase-P1-1 binding with naturally occurring ligands: assessment by docking simulations. / Das, Anupam J.; Chalil, Sreeda; Nigam, P; Magee, Pamela; Janneh, Omar; Owusu-Apenten, Richard.

In: Journal of Biophysical Chemistry, Vol. 02, No. 04, 2011, p. 401-407.

Research output: Contribution to journalArticle

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