Conformational behavior of temporin A and temporin L in aqueous solution: A computational/experimental study

• Published in: Biopolymers Vol. 81; no. 3; pp. 215 - 224
• Main Authors: D'Abramo, M., Rinaldi, A. C., Bozzi, A., Amadei, A., Mignogna, G., Di Nola, A., Aschi, M.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.02.2006
• Subjects: Amino Acid Sequence; Animals; antimicrobial peptides; Circular Dichroism; Computer Simulation; free energy landscape; Models, Chemical; molecular dynamics; Molecular Sequence Data; Peptides - chemistry; Protein Conformation; Proteins - chemistry; Solutions - chemistry; temporins; Thermodynamics; Water - chemistry
• ISSN: 0006-3525; 1097-0282
• DOI: 10.1002/bip.20404

Molecular dynamics (MD) simulations and circular dichroism (CD) experiments were carried out on aqueous temporin A and L, two short peptides belonging to an interesting class of natural substances known to be active mainly against Gram‐positive/negative bacteria and fungi. Experimental results indicate the higher propensity of temporin L, with respect to temporin A, in forming α‐helical structures. These results were revisited by long‐timescale MD simulations, in which their α‐helical propensity was investigated in the absence of trifluoroethanol. Results clearly show the higher stability of α‐helix conformations in temporin L; moreover, an interestingly strong mechanical analogy emerges since both temporins show the same residue interval (from 7 to 10) as the most energetically accessible for α‐helix formation. Such studies provide some intriguing structural and mechanical evidence that may help in better understanding and rationalizing the conformational behaviour of temporins in water solution and, ultimately, the inner principles of their microbial targets selectivity and mechanism of action at the level of cell membranes. © 2005 Wiley Periodicals, Inc. Biopolymers 81: 215–224, 2006 This article was originally published online as an accepted preprint. The “Published Online” date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at biopolymers@wiley.com