Effect of TFE on the Helical Content of AK17 and HAL-1 Peptides: Theoretical Insights into the Mechanism of Helix Stabilization

The Journal of Physical Chemistry. B
Jiří VymětalJiri Vondrasek

Abstract

Fluorinated alcohols such as 2,2,2-trifluoroethanol (TFE) are among the most frequently used cosolvents in experiment studies of peptides. They have significant effects on secondary structure and a particularly strong promotion of α-helix is induced by TFE. In this study we validated recently proposed force field parameters for TFE in molecular dynamics simulations with two model peptides-alanine-rich AK-17 and antimicrobial peptide halictine-1 (HAL-1). In the case of HAL-1, we characterized the effect of TFE on this peptide experimentally by ECD spectroscopy. Our TFE model in question reproduced the helix-promoting effect of TFE and provided insight into the mechanisms of TFE action on peptides. Our simulations confirmed the preferential interaction of TFE molecules with α-helices, although the TFE molecules accumulate in the vicinity of the peptides in various conformations. Moreover, we observed a significant effect of TFE on the thermodynamics of the helix-coil transition and a change in local conformational preferences in the unfolded (coil) state induced by TFE. In addition, our simulation-based analysis suggests that different mechanisms participate in helix stabilization in both model peptides in water and TFE solution....Continue Reading

References

Nov 1, 1985·Toxicology and Applied Pharmacology·J F WymanD E Uddin
Jun 20, 1997·Journal of Molecular Biology·D Hamada, Y Goto
Jul 17, 2001·The Journal of Peptide Research : Official Journal of the American Peptide Society·M IovinoA Desideri
May 23, 2002·Biophysical Journal·Karen E S Tang, Victor A Bloomfield
Jul 5, 2002·Proceedings of the National Academy of Sciences of the United States of America·Serge N Timasheff
Aug 28, 2002·Proceedings of the National Academy of Sciences of the United States of America·Danilo RoccatanoAlan E Mark
Oct 4, 2005·Journal of Computational Chemistry·David A CaseRobert J Woods
Jan 6, 2006·The Journal of Chemical Physics·J L F Abascal, C Vega
Apr 5, 2007·Nature Protocols·Norma J Greenfield
Jun 27, 2007·Biopolymers·Chiradip Chatterjee, John T Gerig
Sep 25, 2007·The Journal of Physical Chemistry. B·Alan A Chen, Rohit V Pappu
Nov 29, 2007·Cell Biochemistry and Biophysics·Veronica PiercePaul E Smith
Jun 12, 2009·The Journal of Physical Chemistry. B·Robert B Best, Gerhard Hummer
Jul 23, 2009·Proceedings of the National Academy of Sciences of the United States of America·Christina M OthonAhmed H Zewail
Aug 20, 2009·Acta Crystallographica. Section D, Biological Crystallography·Kenji OkuyamaLuigi Vitagliano
Aug 25, 2009·The Journal of Physical Chemistry. B·Diwakar ShuklaBernhardt L Trout
Dec 22, 2009·Physical Chemistry Chemical Physics : PCCP·Matthew P GoslingMartin C R Cockett
Jun 18, 2010·Protein Science : a Publication of the Protein Society·Magnus KjaergaardBirthe B Kragelund
Aug 16, 2011·The Journal of Physical Chemistry. B·Sondre K SchnellSigne Kjelstrup
Sep 14, 2012·The Journal of Physical Chemistry. B·Deepak R CanchiAngel E Garcia
Jan 10, 2013·Annual Review of Physical Chemistry·Deepak R Canchi, Angel E García
Mar 16, 2013·Journal of Biomolecular NMR·Andreas P EichenbergerLorna J Smith
Jul 5, 2013·The Journal of Physical Chemistry. B·Emanuel SchneckRoland R Netz
Sep 13, 2014·The Journal of Physical Chemistry. B·Robert M CulikFeng Gai
Jul 15, 2015·Proceedings of the National Academy of Sciences of the United States of America·Jagannath MondalBruce J Berne
Sep 15, 2015·Physical Chemistry Chemical Physics : PCCP·J B VarleyJ K Nørskov
Mar 1, 2008·Journal of Chemical Theory and Computation·Berk HessErik Lindahl

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Citations

May 31, 2016·Journal of Peptide Science : an Official Publication of the European Peptide Society·Ivan GuryanovWalter Cabri
Feb 6, 2018·Chembiochem : a European Journal of Chemical Biology·Ferenc Zsila
Feb 16, 2019·Current Protein & Peptide Science·Marian VincenziMarilisa Leone
Nov 5, 2019·Protein and Peptide Letters·Pritha Mandal, Anisur R Molla
Jul 1, 2021·Current Research in Virological Science·Amit KumarRajanish Giri
May 16, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·Vlastimil DorčákJan Vacek
Dec 17, 2019·Bioconjugate Chemistry·Jeonghun LeeChulhee Kim

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