Decrypting Integrins by Mixed-Solvent Molecular Dynamics Simulations.

Molecular Dynamics Simulation CD18 Antigens / metabolism Lymphocyte Function-Associated Antigen-1 / metabolism Macrophage-1 Antigen / metabolism Receptors, Cell Surface

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
26 06 2023
Historique:
medline: 27 6 2023
pubmed: 13 6 2023
entrez: 13 6 2023
Statut: ppublish

Résumé

Integrins are a family of α/β heterodimeric cell surface adhesion receptors which are capable of transmitting signals bidirectionally across membranes. They are known for their therapeutic potential in a wide range of diseases. However, the development of integrin-targeting medications has been impacted by unexpected downstream effects including unwanted agonist-like effects. Allosteric modulation of integrins is a promising approach to potentially overcome these limitations. Applying mixed-solvent molecular dynamics (MD) simulations to integrins, the current study uncovers hitherto unknown allosteric sites within the integrin α I domains of LFA-1 (α

Identifiants

DOI: 10.1021/acs.jcim.3c00480 PMID: 37310029 PMC: PMC10302478
pubmed: 37310029
doi: 10.1021/acs.jcim.3c00480
pmc: PMC10302478
doi:

Substances chimiques

CD18 Antigens 0
Lymphocyte Function-Associated Antigen-1 0
Macrophage-1 Antigen 0
Receptors, Cell Surface 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

3878-3891

Références

J Comput Chem. 2005 Dec;26(16):1701-18
pubmed: 16211538
Expert Opin Drug Discov. 2022 Mar;17(3):283-295
pubmed: 34933653
Int J Mol Sci. 2020 Feb 19;21(4):
pubmed: 32092981
J Med Chem. 2017 Apr 27;60(8):3241-3251
pubmed: 28135089
Proteins. 1999 Oct 1;37(1):88-105
pubmed: 10451553
Front Pharmacol. 2021 Sep 17;12:702529
pubmed: 34603018
J Am Chem Soc. 2016 Nov 2;138(43):14257-14263
pubmed: 27726386
Adv Exp Med Biol. 2014;819:111-26
pubmed: 25023171
Structure. 2004 Dec;12(12):2137-47
pubmed: 15576028
Biochem Pharmacol. 2016 Nov 1;119:42-55
pubmed: 27613223
Nat Rev Drug Discov. 2016 Mar;15(3):173-83
pubmed: 26822833
FEBS J. 2018 Jan;285(2):261-274
pubmed: 29150976
Invest New Drugs. 2019 Oct;37(5):1044-1051
pubmed: 30680583
J Med Chem. 2017 Mar 9;60(5):1638-1647
pubmed: 27935308
Expert Opin Drug Discov. 2021 Feb;16(2):197-211
pubmed: 32921156
Cancers (Basel). 2017 Aug 23;9(9):
pubmed: 28832494
Nat Rev Drug Discov. 2020 Nov;19(11):739-741
pubmed: 33037395
J Cell Biol. 2020 Sep 7;219(9):
pubmed: 32678881
Adv Immunol. 2006;91:111-57
pubmed: 16938539
J Chem Inf Model. 2021 Mar 22;61(3):1287-1299
pubmed: 33599485
J Chem Inf Model. 2020 Oct 26;60(10):4881-4893
pubmed: 32820916
J Immunotoxicol. 2016;13(2):148-56
pubmed: 25746395
Curr Pharm Des. 2006;12(22):2771-95
pubmed: 16918410
Nat Rev Drug Discov. 2003 Sep;2(9):703-16
pubmed: 12951577
J Mol Biol. 1995 Oct 6;252(5):672-708
pubmed: 7563082
Elife. 2022 Nov 22;11:
pubmed: 36412088
Kobe J Med Sci. 2016 Jul 05;62(2):E27-37
pubmed: 27578034
Drug Discov Today. 2018 Feb;23(2):359-365
pubmed: 29030241
Sci Rep. 2014 Sep 02;4:6264
pubmed: 25179558
J Med Chem. 2020 Jun 11;63(11):5675-5696
pubmed: 31999923
Sci Transl Med. 2019 Jul 3;11(499):
pubmed: 31270275
Angew Chem Int Ed Engl. 2014 Apr 22;53(17):4322-6
pubmed: 24692345
Med Res Rev. 2014 Nov;34(6):1242-85
pubmed: 24827416
Cell. 2003 Jan 10;112(1):99-111
pubmed: 12526797
Protein Sci. 2014 Nov;23(11):1596-606
pubmed: 25147050
Curr Opin Struct Biol. 2022 Aug;75:102396
pubmed: 35636004
Cell. 2002 Sep 20;110(6):673-87
pubmed: 12297042
Nat Rev Drug Discov. 2022 Jan;21(1):60-78
pubmed: 34535788
J Mol Biol. 1999 Sep 10;292(1):1-9
pubmed: 10493852
J Phys Chem B. 2018 Dec 13;122(49):11072-11082
pubmed: 29965774
Nat Med. 2001 Jun;7(6):687-92
pubmed: 11385505
Structure. 2022 Aug 4;30(8):1062-1074.e4
pubmed: 35660160
J Biol Chem. 2004 Feb 27;279(9):7962-70
pubmed: 14660600
J Immunol. 2010 Apr 1;184(7):3917-26
pubmed: 20190141
Proc Natl Acad Sci U S A. 1994 Mar 1;91(5):1746-50
pubmed: 8127876
Br J Pharmacol. 2020 Jun;177(12):2696-2711
pubmed: 31985813
Biochem Pharmacol. 2023 May;211:115504
pubmed: 36921634
J Phys Chem Lett. 2016 Sep 1;7(17):3452-7
pubmed: 27532490
Adv Exp Med Biol. 2014;819:21-39
pubmed: 25023165
J Med Chem. 2006 Nov 30;49(24):6946-9
pubmed: 17125246
J Chem Phys. 2007 Jan 7;126(1):014101
pubmed: 17212484
Nat Methods. 2017 Jan;14(1):71-73
pubmed: 27819658
Annu Rev Immunol. 2007;25:619-47
pubmed: 17201681
Nat Rev Mol Cell Biol. 2019 Aug;20(8):457-473
pubmed: 31182865
J Biol Chem. 2004 Nov 5;279(45):46764-71
pubmed: 15304496
Biochem J. 2003 May 15;372(Pt 1):121-7
pubmed: 12611591
J Mol Biol. 2000 Feb 4;295(5):1251-64
pubmed: 10653701

Auteurs

Ioana M Ilie (IM)

van 't Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands.
Amsterdam Center for Multiscale Modeling (ACMM), University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands.
ORCID: 0000-0002-5935-3332

Claus Ehrhardt (C)

Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland.

Amedeo Caflisch (A)

Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland.
ORCID: 0000-0002-2317-6792

Gabriele Weitz-Schmidt (G)

AlloCyte Pharmaceuticals AG, Hochbergerstrasse 60C, CH-4057 Basel, Switzerland.

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Decrypting Integrins by Mixed-Solvent...
questionsmedicales.fr › Facteurs biologiques › Marqueurs biologiques › Antigènes de différenciation › Antigènes de différenciation des lymphocytes T › Antigènes CD18 › Decrypting Integrins by Mixed-Solvent...
questionsmedicales.fr › Facteurs biologiques › Antigènes › Antigènes de surface › Molécules d'adhérence cellulaire › Récepteurs d'écotaxie des lymphocytes › Antigène-1 associé à la fonction du lymphocyte › Decrypting Integrins by Mixed-Solvent...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines membranaires › Récepteurs de surface cellulaire › Récepteurs immunologiques › Récepteurs au complément › Antigène macrophage 1 › Decrypting Integrins by Mixed-Solvent...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines membranaires › Récepteurs de surface cellulaire › Decrypting Integrins by Mixed-Solvent...