Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes.
- Publisher:
- MDPI
- Publication Type:
- Journal Article
- Citation:
- Molecules, 2017, 22, (3)
- Issue Date:
- 2017-02-27
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Full metadata record
Field | Value | Language |
---|---|---|
dc.contributor.author |
Deplazes, E https://orcid.org/0000-0003-2052-5536 |
|
dc.date.accessioned | 2022-03-24T05:30:43Z | |
dc.date.available | 2017-02-24 | |
dc.date.available | 2022-03-24T05:30:43Z | |
dc.date.issued | 2017-02-27 | |
dc.identifier.citation | Molecules, 2017, 22, (3) | |
dc.identifier.issn | 1420-3049 | |
dc.identifier.issn | 1420-3049 | |
dc.identifier.uri | http://hdl.handle.net/10453/155516 | |
dc.description.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. | |
dc.format | Electronic | |
dc.language | eng | |
dc.publisher | MDPI | |
dc.relation.ispartof | Molecules | |
dc.relation.isbasedon | 10.3390/molecules22030362 | |
dc.rights | info:eu-repo/semantics/openAccess | |
dc.subject | 0304 Medicinal and Biomolecular Chemistry, 0305 Organic Chemistry, 0307 Theoretical and Computational Chemistry | |
dc.subject.classification | Organic Chemistry | |
dc.subject.mesh | Animals | |
dc.subject.mesh | Aquatic Organisms | |
dc.subject.mesh | Arthropods | |
dc.subject.mesh | Cell Membrane | |
dc.subject.mesh | Disulfides | |
dc.subject.mesh | Ion Channels | |
dc.subject.mesh | Models, Molecular | |
dc.subject.mesh | Molecular Docking Simulation | |
dc.subject.mesh | Molecular Dynamics Simulation | |
dc.subject.mesh | Peptides | |
dc.subject.mesh | Venoms | |
dc.subject.mesh | Cell Membrane | |
dc.subject.mesh | Venoms | |
dc.subject.mesh | Animals | |
dc.subject.mesh | Arthropods | |
dc.subject.mesh | Disulfides | |
dc.subject.mesh | Peptides | |
dc.subject.mesh | Ion Channels | |
dc.subject.mesh | Models, Molecular | |
dc.subject.mesh | Molecular Dynamics Simulation | |
dc.subject.mesh | Aquatic Organisms | |
dc.subject.mesh | Molecular Docking Simulation | |
dc.title | Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes. | |
dc.type | Journal Article | |
utslib.citation.volume | 22 | |
utslib.location.activity | Switzerland | |
utslib.for | 0304 Medicinal and Biomolecular Chemistry | |
utslib.for | 0305 Organic Chemistry | |
utslib.for | 0307 Theoretical and Computational Chemistry | |
pubs.organisational-group | /University of Technology Sydney | |
pubs.organisational-group | /University of Technology Sydney/Faculty of Science | |
pubs.organisational-group | /University of Technology Sydney/Faculty of Science/School of Life Sciences | |
utslib.copyright.status | open_access | * |
dc.date.updated | 2022-03-24T05:30:38Z | |
pubs.issue | 3 | |
pubs.publication-status | Published online | |
pubs.volume | 22 | |
utslib.citation.issue | 3 |
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.
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