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Molecules 2017, 22(7), 1235; doi:10.3390/molecules22071235

Molecular Dynamics Simulations of the Host Defense Peptide Temporin L and Its Q3K Derivative: An Atomic Level View from Aggregation in Water to Bilayer Perturbation

1
Dipartimento di Scienze e Tecnologie Chimiche, Università di Roma “Tor Vergata”, Rome 00133, Italy
2
Molecular and Structural Biology Division, CSIR-Central Drug Research Institute, Sector 10, Jankipuram Extension, Sitapur Road, Lucknow 226031, India
*
Author to whom correspondence should be addressed.
Received: 28 June 2017 / Revised: 20 July 2017 / Accepted: 20 July 2017 / Published: 22 July 2017
(This article belongs to the Special Issue Biomolecular Simulations)
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Abstract

Temporin L (TempL) is a 13 residue Host Defense Peptide (HDP) isolated from the skin of frogs. It has a strong affinity for lipopolysaccharides (LPS), which is related to its high activity against Gram-negative bacteria and also to its strong tendency to neutralize the pro-inflammatory response caused by LPS release from inactivated bacteria. A designed analog with the Q3K substitution shows an enhancement in both these activities. In the present paper, Molecular Dynamics (MD) simulations have been used to investigate the origin of these improved properties. To this end, we have studied the behavior of the peptides both in water solution and in the presence of LPS lipid-A bilayers, demonstrating that the main effect through which the Q3K substitution improves the peptide activities is the destabilization of peptide aggregates in water. View Full-Text
Keywords: LPS; Temporin; molecular dynamics simulations; Potential of Mean Force (PMF); peptide aggregation LPS; Temporin; molecular dynamics simulations; Potential of Mean Force (PMF); peptide aggregation
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Farrotti, A.; Conflitti, P.; Srivastava, S.; Ghosh, J.K.; Palleschi, A.; Stella, L.; Bocchinfuso, G. Molecular Dynamics Simulations of the Host Defense Peptide Temporin L and Its Q3K Derivative: An Atomic Level View from Aggregation in Water to Bilayer Perturbation. Molecules 2017, 22, 1235.

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