Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249 : Insights on Peptide-Lipid Interaction
Joint Authors
Loura, Luís M. S.
Palace Carvalho, A. J.
Martins do Canto, A. M. T.
Prates Ramalho, J. P.
Source
Computational and Mathematical Methods in Medicine
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-05-22
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
T-1249 is a peptide that inhibits the fusion of HIV envelope with the target cell membrane.
Recent results indicate that T-1249, as in the case of related inhibitor peptide T-20 (enfuvirtide), interacts with membranes, more extensively in the bilayer liquid disordered phase than in the liquid ordered state, which could be linked to its effectiveness.
Extensive molecular dynamics simulations (100 ns) were carried out to investigate the interaction between T-1249 and bilayers of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) and POPC/cholesterol (1 : 1).
It was observed that T-1249 interacts to different extents with both membrane systems and that peptide interaction with the bilayer surface has a local effect on membrane structure.
Formation of hydrogen bonding between certain peptide residues and several acceptor and donor groups in the bilayer molecules was observed.
T-1249 showed higher extent of interaction with bilayers when compared to T-20.
This is most notable in POPC/Chol membranes, owing to more peptide residues acting as H bond donors and acceptors between the peptide and the bilayer lipids, including H-bonds formed with cholesterol.
This behavior is at variance with that of T-20, which forms no H bonds with cholesterol.
This higher ability to interact with membranes is probably correlated with its higher inhibitory efficiency.
American Psychological Association (APA)
Martins do Canto, A. M. T.& Palace Carvalho, A. J.& Prates Ramalho, J. P.& Loura, Luís M. S.. 2012. Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249 : Insights on Peptide-Lipid Interaction. Computational and Mathematical Methods in Medicine،Vol. 2012, no. 2012, pp.1-14.
https://search.emarefa.net/detail/BIM-449915
Modern Language Association (MLA)
Martins do Canto, A. M. T.…[et al.]. Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249 : Insights on Peptide-Lipid Interaction. Computational and Mathematical Methods in Medicine No. 2012 (2012), pp.1-14.
https://search.emarefa.net/detail/BIM-449915
American Medical Association (AMA)
Martins do Canto, A. M. T.& Palace Carvalho, A. J.& Prates Ramalho, J. P.& Loura, Luís M. S.. Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249 : Insights on Peptide-Lipid Interaction. Computational and Mathematical Methods in Medicine. 2012. Vol. 2012, no. 2012, pp.1-14.
https://search.emarefa.net/detail/BIM-449915
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-449915