Tau fibril with membrane lipids: Insight from computational modeling and simulations.

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 bindin...

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Autores principales:	Prechiel A Barredo, Marvin Jose F Fernandez, Christopher E Ambe, Mannix P Balanay
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/149272d40d6a45ed86a999b089185cae
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spelling	oai:doaj.org-article:149272d40d6a45ed86a999b089185cae2021-12-02T20:16:50ZTau fibril with membrane lipids: Insight from computational modeling and simulations.1932-620310.1371/journal.pone.0258692https://doaj.org/article/149272d40d6a45ed86a999b089185cae2021-01-01T00:00:00Zhttps://doi.org/10.1371/journal.pone.0258692https://doaj.org/toc/1932-6203The 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.Prechiel A BarredoMarvin Jose F FernandezChristopher E AmbeMannix P BalanayPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 16, Iss 10, p e0258692 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Prechiel A Barredo Marvin Jose F Fernandez Christopher E Ambe Mannix P Balanay Tau fibril with membrane lipids: Insight from computational modeling and simulations.
description	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.
format	article
author	Prechiel A Barredo Marvin Jose F Fernandez Christopher E Ambe Mannix P Balanay
author_facet	Prechiel A Barredo Marvin Jose F Fernandez Christopher E Ambe Mannix P Balanay
author_sort	Prechiel A Barredo
title	Tau fibril with membrane lipids: Insight from computational modeling and simulations.
title_short	Tau fibril with membrane lipids: Insight from computational modeling and simulations.
title_full	Tau fibril with membrane lipids: Insight from computational modeling and simulations.
title_fullStr	Tau fibril with membrane lipids: Insight from computational modeling and simulations.
title_full_unstemmed	Tau fibril with membrane lipids: Insight from computational modeling and simulations.
title_sort	tau fibril with membrane lipids: insight from computational modeling and simulations.
publisher	Public Library of Science (PLoS)
publishDate	2021
url	https://doaj.org/article/149272d40d6a45ed86a999b089185cae
work_keys_str_mv	AT prechielabarredo taufibrilwithmembranelipidsinsightfromcomputationalmodelingandsimulations AT marvinjoseffernandez taufibrilwithmembranelipidsinsightfromcomputationalmodelingandsimulations AT christophereambe taufibrilwithmembranelipidsinsightfromcomputationalmodelingandsimulations AT mannixpbalanay taufibrilwithmembranelipidsinsightfromcomputationalmodelingandsimulations
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Tau fibril with membrane lipids: Insight from computational modeling and simulations.

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