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The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides

The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides
The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides
Cell-penetrating peptides (CPPs) offer an exciting approach to tackle the pharmacokinetic challenges associated with the delivery of large, polar molecules to intracellular targets. Since the discovery of the first CPPs in the early 1990s, vast amounts of research have been undertaken to characterise their cellular uptake mechanisms. Despite this, the precise mechanisms of cellular internalisation of many CPPs remain elusive owing to inconsistent experimental results. Molecular dynamics (MD) simulations provide an approach to probe specific aspects of the internalisation process and many published CPP studies have incorporated simulation data. This review provides a critical evaluation of the current approaches that are being used to simulate CPPs interacting with artificial lipid bilayers.
1359-6446
Reid, Lauren, Marie
c546d1c1-8eb7-4a4b-8b65-57457207e034
Verma, Chandra
f4df6096-2033-48f6-92a9-ef71643e5f84
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Reid, Lauren, Marie
c546d1c1-8eb7-4a4b-8b65-57457207e034
Verma, Chandra
f4df6096-2033-48f6-92a9-ef71643e5f84
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Reid, Lauren, Marie, Verma, Chandra and Essex, Jonathan W. (2019) The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides. Drug Discovery Today. (doi:10.1016/j.drudis.2019.06.013).

Record type: Article

Abstract

Cell-penetrating peptides (CPPs) offer an exciting approach to tackle the pharmacokinetic challenges associated with the delivery of large, polar molecules to intracellular targets. Since the discovery of the first CPPs in the early 1990s, vast amounts of research have been undertaken to characterise their cellular uptake mechanisms. Despite this, the precise mechanisms of cellular internalisation of many CPPs remain elusive owing to inconsistent experimental results. Molecular dynamics (MD) simulations provide an approach to probe specific aspects of the internalisation process and many published CPP studies have incorporated simulation data. This review provides a critical evaluation of the current approaches that are being used to simulate CPPs interacting with artificial lipid bilayers.

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Accepted/In Press date: 20 June 2019
e-pub ahead of print date: 20 June 2019

Identifiers

Local EPrints ID: 433720
URI: http://eprints.soton.ac.uk/id/eprint/433720
ISSN: 1359-6446
PURE UUID: db53cde1-578a-45cb-9154-27e60c87cf15
ORCID for Jonathan W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

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Date deposited: 02 Sep 2019 16:30
Last modified: 07 Oct 2020 05:42

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Contributors

Author: Lauren, Marie Reid
Author: Chandra Verma

University divisions

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