Computational Analysis of the Binding Mechanism of GenX and HSA

[Image: see text] One PFOS alternative, ammonium 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy) propanoate, known as GenX, was created to replace one of the original PFAS. This small and tough molecule has been found in surface water, groundwater, drinking water, rainwater, and air emissions in some are...

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Autores principales: Delva-Wiley, Jeannette, Jahan, Israt, Newman, Robert H., Zhang, Lifeng, Dong, Ming
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8567346/
https://www.ncbi.nlm.nih.gov/pubmed/34746605
http://dx.doi.org/10.1021/acsomega.1c04592
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author Delva-Wiley, Jeannette
Jahan, Israt
Newman, Robert H.
Zhang, Lifeng
Dong, Ming
author_facet Delva-Wiley, Jeannette
Jahan, Israt
Newman, Robert H.
Zhang, Lifeng
Dong, Ming
author_sort Delva-Wiley, Jeannette
collection PubMed
description [Image: see text] One PFOS alternative, ammonium 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy) propanoate, known as GenX, was created to replace one of the original PFAS. This small and tough molecule has been found in surface water, groundwater, drinking water, rainwater, and air emissions in some areas in the United States. Recently, GenX has been shown to have an impact on several disease-related proteins in humans, and just like PFOS, it binds to human protein human serum albumin (HSA). In this paper, we reported four binding sites of GenX on HSA protein via docking and molecular dynamics simulation.
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spelling pubmed-85673462021-11-05 Computational Analysis of the Binding Mechanism of GenX and HSA Delva-Wiley, Jeannette Jahan, Israt Newman, Robert H. Zhang, Lifeng Dong, Ming ACS Omega [Image: see text] One PFOS alternative, ammonium 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy) propanoate, known as GenX, was created to replace one of the original PFAS. This small and tough molecule has been found in surface water, groundwater, drinking water, rainwater, and air emissions in some areas in the United States. Recently, GenX has been shown to have an impact on several disease-related proteins in humans, and just like PFOS, it binds to human protein human serum albumin (HSA). In this paper, we reported four binding sites of GenX on HSA protein via docking and molecular dynamics simulation. American Chemical Society 2021-10-19 /pmc/articles/PMC8567346/ /pubmed/34746605 http://dx.doi.org/10.1021/acsomega.1c04592 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Delva-Wiley, Jeannette
Jahan, Israt
Newman, Robert H.
Zhang, Lifeng
Dong, Ming
Computational Analysis of the Binding Mechanism of GenX and HSA
title Computational Analysis of the Binding Mechanism of GenX and HSA
title_full Computational Analysis of the Binding Mechanism of GenX and HSA
title_fullStr Computational Analysis of the Binding Mechanism of GenX and HSA
title_full_unstemmed Computational Analysis of the Binding Mechanism of GenX and HSA
title_short Computational Analysis of the Binding Mechanism of GenX and HSA
title_sort computational analysis of the binding mechanism of genx and hsa
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8567346/
https://www.ncbi.nlm.nih.gov/pubmed/34746605
http://dx.doi.org/10.1021/acsomega.1c04592
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