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Title: In Silico Identification of Novel APRIL Peptide Antagonists and Binding Insights by Molecular Modeling and Immunosorbent Assays
Authors: Silva, João H. M. da
Hamaty, Flavia Calmon
Savino, Wilson
Hahne, Michael
Caffarena, Ernesto R.
Affilliation: Fundação Oswaldo Cruz. Fortaleza, CE, Brasil.
Institut de Génétique Moléculaire de Montpellier. Montpellier. France / Université Montpellier 1. Montpellier, France.
Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Pesquisas sobre o Timo. Rio de Janeiro, RJ, Brasil.
Institut de Génétique Moléculaire de Montpellier. Montellier, France / Université Montpellier 2. Montpellier, France / University of Amsterdam. Academic Medical Center. Amsterdam, The Netherlands.
Fundação Oswaldo Cruz. Presidência. Programa de Computação Científica. Rio de Janeiro, RJ, Brasil.
Abstract: The “A proliferation inducing ligand” protein (APRIL) is a cytokine over-expressed in many transformed and tumoral cells acting onto two distinct receptors of the Tumoral Necrosis Factor B cell maturation antigen (BCMA) and the transmembrane activator and calcium modulator and cyclophilin ligand interactor (TACI). We herein describe, through a detailed computational approach, the molecular interactions between TACI and its ligands APRIL and another structurally similar protein called B-cell activating factor (BAFF) by means of molecular dynamics. Dynamical analysis suggests R84 and D85 residues from TACI as possible mutation candidates, yielding increased affinity between TACI and APRIL. The association of computational simulations, site directed mutagenesis and peptide design could be a powerful tool, driving to better in vitro experiments. Our results contribute to the elucidation of APRIL signaling and help clarify the effects of blocking interaction between APRIL and its receptors through the use of particular peptides.
Keywords: Alanine scanning mutagenesis
Molecular dynamics
DeCS: Ensaio de Imunoadsorção Enzimática
Fator de Necrose Tumoral alfa
Issue Date: 2015
Publisher: Bentham Science Publishers
Citation: SILVA, João H. M. da et al. In Silico Identification of Novel APRIL Peptide Antagonists and Binding Insights by Molecular Modeling and Immunosorbent Assays. Protein & Peptide Letters, v. 22, p. 432-442, 2015.
DOI: 10.2174/0929866522666150302124953
ISSN: 1875-5305
Copyright: restricted access
Appears in Collections:CE - Artigos de Periódicos
Presidência Fiocruz - PROCC - Artigos de Periódicos
IOC - Artigos de Periódicos

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