Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists

Combining molecular modeling and in vitro bioassays, Sokkar et al. provide an understanding of how EPI-X4, an endogenous peptide antagonist, interacts with its receptor CXCR4. With computational model, validated by mutagenesis studies, they design a series of derivatives with optimized receptor anta...

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Autores principales:	Pandian Sokkar, Mirja Harms, Christina Stürzel, Andrea Gilg, Gönül Kizilsavas, Martina Raasholm, Nico Preising, Manfred Wagner, Frank Kirchhoff, Ludger Ständker, Gilbert Weidinger, Benjamin Mayer, Jan Münch, Elsa Sanchez-Garcia
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/f993d3d26776456ebe0fc89bf8e4a5df
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spelling	oai:doaj.org-article:f993d3d26776456ebe0fc89bf8e4a5df2021-12-02T18:13:52ZComputational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists10.1038/s42003-021-02638-52399-3642https://doaj.org/article/f993d3d26776456ebe0fc89bf8e4a5df2021-09-01T00:00:00Zhttps://doi.org/10.1038/s42003-021-02638-5https://doaj.org/toc/2399-3642Combining molecular modeling and in vitro bioassays, Sokkar et al. provide an understanding of how EPI-X4, an endogenous peptide antagonist, interacts with its receptor CXCR4. With computational model, validated by mutagenesis studies, they design a series of derivatives with optimized receptor antagonizing properties as new leads for the development of CXCR4 inhibitors.Pandian SokkarMirja HarmsChristina StürzelAndrea GilgGönül KizilsavasMartina RaasholmNico PreisingManfred WagnerFrank KirchhoffLudger StändkerGilbert WeidingerBenjamin MayerJan MünchElsa Sanchez-GarciaNature PortfolioarticleBiology (General)QH301-705.5ENCommunications Biology, Vol 4, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Biology (General) QH301-705.5
spellingShingle	Biology (General) QH301-705.5 Pandian Sokkar Mirja Harms Christina Stürzel Andrea Gilg Gönül Kizilsavas Martina Raasholm Nico Preising Manfred Wagner Frank Kirchhoff Ludger Ständker Gilbert Weidinger Benjamin Mayer Jan Münch Elsa Sanchez-Garcia Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists
description	Combining molecular modeling and in vitro bioassays, Sokkar et al. provide an understanding of how EPI-X4, an endogenous peptide antagonist, interacts with its receptor CXCR4. With computational model, validated by mutagenesis studies, they design a series of derivatives with optimized receptor antagonizing properties as new leads for the development of CXCR4 inhibitors.
format	article
author	Pandian Sokkar Mirja Harms Christina Stürzel Andrea Gilg Gönül Kizilsavas Martina Raasholm Nico Preising Manfred Wagner Frank Kirchhoff Ludger Ständker Gilbert Weidinger Benjamin Mayer Jan Münch Elsa Sanchez-Garcia
author_facet	Pandian Sokkar Mirja Harms Christina Stürzel Andrea Gilg Gönül Kizilsavas Martina Raasholm Nico Preising Manfred Wagner Frank Kirchhoff Ludger Ständker Gilbert Weidinger Benjamin Mayer Jan Münch Elsa Sanchez-Garcia
author_sort	Pandian Sokkar
title	Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists
title_short	Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists
title_full	Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists
title_fullStr	Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists
title_full_unstemmed	Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists
title_sort	computational modeling and experimental validation of the epi-x4/cxcr4 complex allows rational design of small peptide antagonists
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/f993d3d26776456ebe0fc89bf8e4a5df
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Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists

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