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Molecules 2017, 22(3), 362; doi:10.3390/molecules22030362

Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes

1
School of Biomedical Sciences, Curtin Health Innovation Research Institute, Curtin University, Perth, WA 6102, Australia
2
School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072, Australia
Academic Editor: Roberta Galeazzi
Received: 8 February 2017 / Revised: 23 February 2017 / Accepted: 24 February 2017 / Published: 27 February 2017
(This article belongs to the Special Issue Biomolecular Simulations)
View Full-Text   |   Download PDF [2315 KB, uploaded 27 February 2017]   |  

Abstract

Disulfide-rich peptides isolated from the venom of arthropods and marine animals are a rich source of potent and selective modulators of ion channels. This makes these peptides valuable lead molecules for the development of new drugs to treat neurological disorders. Consequently, much effort goes into understanding their mechanism of action. This paper presents an overview of how molecular simulations have been used to study the interactions of disulfide-rich venom peptides with ion channels and membranes. The review is focused on the use of docking, molecular dynamics simulations, and free energy calculations to (i) predict the structure of peptide-channel complexes; (ii) calculate binding free energies including the effect of peptide modifications; and (iii) study the membrane-binding properties of disulfide-rich venom peptides. The review concludes with a summary and outlook. View Full-Text
Keywords: venom peptides; ion channels; structure-based drug design; molecular dynamics simulations; molecular docking; molecular modelling; free energy calculations venom peptides; ion channels; structure-based drug design; molecular dynamics simulations; molecular docking; molecular modelling; free energy calculations
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Deplazes, E. Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes. Molecules 2017, 22, 362.

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