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Design of peptide-based PAC1 antagonists combining molecular dynamics simulations and a biologically relevant cell-based assay.

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Title: Design of peptide-based PAC1 antagonists combining molecular dynamics simulations and a biologically relevant cell-based assay.
Authors: Xu W; Section on Molecular Neuroscience, NIMH-IRP, Bethesda, MD, USA., Keith AM; Section on Molecular Neuroscience, NIMH-IRP, Bethesda, MD, USA., Ye W; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA., Hu X; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA., Southall N; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA., Marugan JJ; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA., Ferrer M; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA., Henderson MJ; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA., Sexton PM; Drug Discovery Biology Theme and ARC Centre for Cryo-electron Microscopy of Membrane Proteins, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria, Australia., Deganutti G; Centre for Health and Life Sciences, Coventry University, Coventry, UK., Eiden LE; Section on Molecular Neuroscience, NIMH-IRP, Bethesda, MD, USA. Electronic address: lee.eiden@nih.gov.
Source: Biochemical pharmacology [Biochem Pharmacol] 2025 Dec; Vol. 242 (Pt 2), pp. 117300. Date of Electronic Publication: 2025 Sep 03.
Publication Type: Journal Article; Research Support, N.I.H., Intramural; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Elsevier Science Country of Publication: England NLM ID: 0101032 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-2968 (Electronic) Linking ISSN: 00062952 NLM ISO Abbreviation: Biochem Pharmacol Subsets: MEDLINE
Database: MEDLINE Ultimate
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PubType: Academic Journal
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  Data: Design of peptide-based PAC1 antagonists combining molecular dynamics simulations and a biologically relevant cell-based assay.
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  Data: <searchLink fieldCode="AU" term="%22Xu+W%22">Xu W</searchLink>; Section on Molecular Neuroscience, NIMH-IRP, Bethesda, MD, USA.<br /><searchLink fieldCode="AU" term="%22Keith+AM%22">Keith AM</searchLink>; Section on Molecular Neuroscience, NIMH-IRP, Bethesda, MD, USA.<br /><searchLink fieldCode="AU" term="%22Ye+W%22">Ye W</searchLink>; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA.<br /><searchLink fieldCode="AU" term="%22Hu+X%22">Hu X</searchLink>; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA.<br /><searchLink fieldCode="AU" term="%22Southall+N%22">Southall N</searchLink>; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA.<br /><searchLink fieldCode="AU" term="%22Marugan+JJ%22">Marugan JJ</searchLink>; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA.<br /><searchLink fieldCode="AU" term="%22Ferrer+M%22">Ferrer M</searchLink>; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA.<br /><searchLink fieldCode="AU" term="%22Henderson+MJ%22">Henderson MJ</searchLink>; Early Translation Branch, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA.<br /><searchLink fieldCode="AU" term="%22Sexton+PM%22">Sexton PM</searchLink>; Drug Discovery Biology Theme and ARC Centre for Cryo-electron Microscopy of Membrane Proteins, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria, Australia.<br /><searchLink fieldCode="AU" term="%22Deganutti+G%22">Deganutti G</searchLink>; Centre for Health and Life Sciences, Coventry University, Coventry, UK.<br /><searchLink fieldCode="AU" term="%22Eiden+LE%22">Eiden LE</searchLink>; Section on Molecular Neuroscience, NIMH-IRP, Bethesda, MD, USA. Electronic address: lee.eiden@nih.gov.
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  Data: <searchLink fieldCode="JN" term="%220101032%22">Biochemical pharmacology</searchLink> [Biochem Pharmacol] 2025 Dec; Vol. 242 (Pt 2), pp. 117300. <i>Date of Electronic Publication: </i>2025 Sep 03.
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  Data: Journal Article; Research Support, N.I.H., Intramural; Research Support, Non-U.S. Gov't
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Elsevier+Science%22">Elsevier Science </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>0101032 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1873-2968 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2200062952%22">00062952 </searchLink><i>NLM ISO Abbreviation: </i>Biochem Pharmacol <i>Subsets: </i>MEDLINE
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        Value: 10.1016/j.bcp.2025.117300
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              Text: 2025 Dec
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