Molecular modeling, docking and dynamics simulations of the Dioclea lasiophylla Mart. Ex Benth seed lectin: An edematogenic and hypernociceptive protein
| Autor: | Benildo Sousa Cavada, Vanir Reis Pinto-Junior, Jessica Catarine Frutuoso do Nascimento, Celso Shiniti Nagano, Francisco Lucas Faustino do Nascimento, Kyria S. Nascimento, Ivanice Bezerra Silva, Vinicius Jose Da Silva Osterne, Rodrigo B. Leal, Mayara Queiroz Santiago, Jorge Luis Almeida Correia, Ana Maria Sampaio Assreuy, Claudia Figueiredo Lossio, Cintia Renata Costa Rocha, Antônia Simoni de Oliveira |
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| Rok vydání: | 2017 |
| Předmět: |
0301 basic medicine
Glycan 030102 biochemistry & molecular biology biology Molecular model Chemical structure Monosaccharides Protein primary structure Lectin Oligosaccharides General Medicine Molecular Dynamics Simulation Biochemistry Molecular Docking Simulation 03 medical and health sciences 030104 developmental biology Affinity chromatography Docking (molecular) Concanavalin A Tandem Mass Spectrometry Lectins biology.protein Dioclea |
| Zdroj: | Biochimie. 135 |
| ISSN: | 1638-6183 |
| Popis: | Lectins are proteins, or glycoproteins, capable of reversibly binding to specific mono- or oligosaccharides via a noncatalytic domain. The Diocleinae subtribe presents lectins with high structural similarity, but different effects based on biological activity assays. This variability results from small structural differences. Therefore, in this context, the present study aimed to perform a structural analysis of the lectin from Dioclea lasiophylla Mart. ex Benth seeds (DlyL) and evaluate its inflammatory effect. To accomplish this, DlyL was purified in a single step by affinity chromatography on Sephadex® G-50 matrix. DlyL primary structure was determined through a combination of tandem mass spectrometry and DNA sequencing. DlyL showed high similarity with other species from the same genus. Its theoretical three-dimensional structure was predicted by homology modelling, and the protein was subjected to ligand screening with monosaccharides, oligosaccharides and complex N-glycans by molecular docking. Stability and binding of the lectin with α-methyl-d-mannoside were assessed by molecular dynamics. DlyL showed acute inflammatory response with hypernociceptive effect in the paw edema model, possibly by interaction with glycans present at the cell surface. |
| Databáze: | OpenAIRE |
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