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Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity

MoS(2) nanosheet, a new two-dimensional transition metal dichalcogenides nanomaterial, has attracted significant attentions lately due to many potential promising biomedical applications. Meanwhile, there is also a growing concern on its biocompatibility, with little known on its interactions with v...

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Autores principales: Gu, Zonglin, Yang, Zaixing, Kang, Seung-gu, Yang, Jerry R., Luo, Judong, Zhou, Ruhong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4911589/
https://www.ncbi.nlm.nih.gov/pubmed/27312409
http://dx.doi.org/10.1038/srep28252
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author Gu, Zonglin
Yang, Zaixing
Kang, Seung-gu
Yang, Jerry R.
Luo, Judong
Zhou, Ruhong
author_facet Gu, Zonglin
Yang, Zaixing
Kang, Seung-gu
Yang, Jerry R.
Luo, Judong
Zhou, Ruhong
author_sort Gu, Zonglin
collection PubMed
description MoS(2) nanosheet, a new two-dimensional transition metal dichalcogenides nanomaterial, has attracted significant attentions lately due to many potential promising biomedical applications. Meanwhile, there is also a growing concern on its biocompatibility, with little known on its interactions with various biomolecules such as proteins. In this study, we use all-atom molecular dynamics simulations to investigate the interaction of a MoS(2) nanosheet with Villin Headpiece (HP35), a model protein widely used in protein folding studies. We find that MoS(2) exhibits robust denaturing capability to HP35, with its secondary structures severely destroyed within hundreds of nanosecond simulations. Both aromatic and basic residues are critical for the protein anchoring onto MoS(2) surface, which then triggers the successive protein unfolding process. The main driving force behind the adsorption process is the dispersion interaction between protein and MoS(2) monolayer. Moreover, water molecules at the interface between some key hydrophobic residues (e.g. Trp-64) and MoS(2) surface also help to accelerate the process driven by nanoscale drying, which provides a strong hydrophobic force. These findings might have shed new light on the potential nanotoxicity of MoS(2) to proteins with atomic details, which should be helpful in guiding future biomedical applications of MoS(2) with its nanotoxicity mitigated.
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spelling pubmed-49115892016-06-17 Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity Gu, Zonglin Yang, Zaixing Kang, Seung-gu Yang, Jerry R. Luo, Judong Zhou, Ruhong Sci Rep Article MoS(2) nanosheet, a new two-dimensional transition metal dichalcogenides nanomaterial, has attracted significant attentions lately due to many potential promising biomedical applications. Meanwhile, there is also a growing concern on its biocompatibility, with little known on its interactions with various biomolecules such as proteins. In this study, we use all-atom molecular dynamics simulations to investigate the interaction of a MoS(2) nanosheet with Villin Headpiece (HP35), a model protein widely used in protein folding studies. We find that MoS(2) exhibits robust denaturing capability to HP35, with its secondary structures severely destroyed within hundreds of nanosecond simulations. Both aromatic and basic residues are critical for the protein anchoring onto MoS(2) surface, which then triggers the successive protein unfolding process. The main driving force behind the adsorption process is the dispersion interaction between protein and MoS(2) monolayer. Moreover, water molecules at the interface between some key hydrophobic residues (e.g. Trp-64) and MoS(2) surface also help to accelerate the process driven by nanoscale drying, which provides a strong hydrophobic force. These findings might have shed new light on the potential nanotoxicity of MoS(2) to proteins with atomic details, which should be helpful in guiding future biomedical applications of MoS(2) with its nanotoxicity mitigated. Nature Publishing Group 2016-06-17 /pmc/articles/PMC4911589/ /pubmed/27312409 http://dx.doi.org/10.1038/srep28252 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Gu, Zonglin
Yang, Zaixing
Kang, Seung-gu
Yang, Jerry R.
Luo, Judong
Zhou, Ruhong
Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity
title Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity
title_full Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity
title_fullStr Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity
title_full_unstemmed Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity
title_short Robust Denaturation of Villin Headpiece by MoS(2) Nanosheet: Potential Molecular Origin of the Nanotoxicity
title_sort robust denaturation of villin headpiece by mos(2) nanosheet: potential molecular origin of the nanotoxicity
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4911589/
https://www.ncbi.nlm.nih.gov/pubmed/27312409
http://dx.doi.org/10.1038/srep28252
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