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TAU FIBRIL WITH MEMBRANE LIPIDS: INSIGHT FROM COMPUTATIONAL MODELING AND SIMULATIONS

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dc.contributor.author Barredo, Prechiel A.
dc.contributor.author Fernandez, Marvin Jose F.
dc.contributor.author Ambe, Christopher E.
dc.contributor.author Balanay, Mannix P.
dc.date.accessioned 2022-11-29T10:24:00Z
dc.date.available 2022-11-29T10:24:00Z
dc.date.issued 2021-10-15
dc.identifier.citation Barredo, P. A., Fernandez, M. J. F., Ambe, C. E., & Balanay, M. P. (2021). Tau fibril with membrane lipids: Insight from computational modeling and simulations. PLOS ONE, 16(10), e0258692. https://doi.org/10.1371/journal.pone.0258692 en_US
dc.identifier.uri http://nur.nu.edu.kz/handle/123456789/6837
dc.description.abstract The microtubule-binding protein tau has been the center of researches concerning Alzheimer’s disease (AD) due to several clinical trials of β-amyloid therapies failing recently. The availability of the tau fibril structure from AD brain enables computational modeling studies to calculate binding affinities with different ligands. In this study, the tau paired helical filaments (PHF-Tau) (PDB ID: 5O3L) was used as receptor and interactions with the lipids: 3- alpha-cholesterol; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; and C18:1 sphingomyelin, were explored with molecular docking, molecular dynamics, and natural bond orbital analysis. Docking sites upon solvation of the protein with transferable interatomic potential- 3 points reveal the amphipathic nature of PHF-Tau and molecular dynamics simulations show that the embedded phosphocholine at the tail side gives high potential energy values with some amino acids forming H-bond interactions. en_US
dc.language.iso en en_US
dc.publisher PLOS ONE en_US
dc.rights Attribution-NonCommercial-ShareAlike 3.0 United States *
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/3.0/us/ *
dc.subject Type of access: Open Access en_US
dc.subject membrane lipids en_US
dc.subject Tau fibril en_US
dc.title TAU FIBRIL WITH MEMBRANE LIPIDS: INSIGHT FROM COMPUTATIONAL MODELING AND SIMULATIONS en_US
dc.type Article en_US
workflow.import.source science


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