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Issue 20, 2018
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Computational investigation of the α2β1 integrin–collagen triple helix complex interaction

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Abstract

The greatest difficulty for the development of drugs targeting the α2β1 integrin, a transmembrane receptor that facilitates cell-extracellular matrix (ECM) adhesion, is the current understanding of its interaction with ligands, such as the collagen molecule – one of the most complex cell adhesion systems. In this sense, this work performs a quantum biochemistry analysis of the interaction between the α2β1 I-domain integrin and a collagen structure containing the GFOGER (Glycine–Phenylalanine–Hydroxyproline–Glycine–Glutamate–Arginine) sequence. Our study was carried out by using the Molecular Fractional with Conjugate Caps (MFCC) method within Density Functional Theory (DFT) with generalized gradient approximations (GGA), and Grimme's long-range dispersion correction. Our results confirm the importance of the amino-acids residues Thr221, Asp219, Asp254 and Glu256 (Arg12, Glu33, Arg34, Glu55 and Arg56) present in the MIDAS – Metal Ion Dependent Adhesion Site – region (GFOGER motif) of the integrin–collagen interaction. Besides, we depicted the relevance of each strand (A, B and C chains) in the triple-helical collagen structure, helping the understanding of the events involving the interaction integrin–collagen.

Graphical abstract: Computational investigation of the α2β1 integrin–collagen triple helix complex interaction

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Publication details

The article was received on 15 Aug 2018, accepted on 14 Sep 2018 and first published on 19 Sep 2018


Article type: Paper
DOI: 10.1039/C8NJ04175J
Citation: New J. Chem., 2018,42, 17115-17125
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    Computational investigation of the α2β1 integrin–collagen triple helix complex interaction

    K. S. Bezerra, J. X. Lima Neto, J. I. N. Oliveira, E. L. Albuquerque, E. W. S. Caetano, V. N. Freire and U. L. Fulco, New J. Chem., 2018, 42, 17115
    DOI: 10.1039/C8NJ04175J

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