Molecular simulations of disulfide-rich venom peptides with ion channels and membranes

Deplazes, Evelyne (2017) Molecular simulations of disulfide-rich venom peptides with ion channels and membranes. Molecules, 22 3: . doi:10.3390/molecules22030362


Author Deplazes, Evelyne
Title Molecular simulations of disulfide-rich venom peptides with ion channels and membranes
Journal name Molecules   Check publisher's open access policy
ISSN 1420-3049
Publication date 2017-02-27
Year available 2017
Sub-type Article (original research)
DOI 10.3390/molecules22030362
Open Access Status DOI
Volume 22
Issue 3
Total pages 16
Place of publication Basel, Switzerland
Publisher MDPI AG
Collection year 2018
Language eng
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.
Keyword Venom peptides
Ion channels
Structure-based drug design
Molecular dynamics simulations
Molecular docking
Molecular modelling
Free energy calculations
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: HERDC Pre-Audit
School of Chemistry and Molecular Biosciences
 
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Created: Fri, 10 Mar 2017, 15:34:27 EST by Mrs Louise Nimwegen on behalf of School of Chemistry & Molecular Biosciences