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Molecules 2018, 23(2), 490; https://doi.org/10.3390/molecules23020490

Structural Dynamics of DPP-4 and Its Influence on the Projection of Bioactive Ligands

1
Center for Natural and Human Sciences, Federal University of ABC, 09210-170 Santo André, SP, Brazil
2
Center for Mathematics, Computing, and Cognition, Federal University of ABC, 09210-170 Santo André, SP, Brazil
3
École Normale Supérieure Paris-Saclay, Laboratory of Biology and Applied Pharmacology, 94235 Cachan, France
4
Inserm UMR-S 973-Paris Diderot University, Therapeutic Molecules by in silico approaches, 75013 Paris, France
5
Department of Computational & Systems Biology School of Medicine, University of Pittsburgh, 15260 Pittsburgh, PA, USA
6
School of Arts, Sciences and Humanities, University of Sao Paulo, 03828-0000 Sao Paulo, SP, Brazil
*
Author to whom correspondence should be addressed.
Received: 19 December 2017 / Revised: 1 February 2018 / Accepted: 6 February 2018 / Published: 23 February 2018
(This article belongs to the Special Issue Computational Analysis for Protein Structure and Interaction)
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Abstract

Dipeptidyl peptidase-4 (DPP-4) is a target to treat type II diabetes mellitus. Therefore, it is important to understand the structural aspects of this enzyme and its interaction with drug candidates. This study involved molecular dynamics simulations, normal mode analysis, binding site detection and analysis of molecular interactions to understand the protein dynamics. We identified some DPP-4 functional motions contributing to the exposure of the binding sites and twist movements revealing how the two enzyme chains are interconnected in their bioactive form, which are defined as chains A (residues 40–767) and B (residues 40–767). By understanding the enzyme structure, its motions and the regions of its binding sites, it will be possible to contribute to the design of new DPP-4 inhibitors as drug candidates to treat diabetes. View Full-Text
Keywords: diabetes; DPP-4; functional movements; normal modes; molecular dynamics; binding sites; molecular interactions diabetes; DPP-4; functional movements; normal modes; molecular dynamics; binding sites; molecular interactions
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Pantaleão, S.Q.; Philot, E.A.; de Resende-Lara, P.T.; Lima, A.N.; Perahia, D.; Miteva, M.A.; Scott, A.L.; Honorio, K.M. Structural Dynamics of DPP-4 and Its Influence on the Projection of Bioactive Ligands. Molecules 2018, 23, 490.

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