title: Molecular modeling, docking and dynamics simulations of the Dioclea lasiophylla Mart. Ex Benth seed lectin: An edematogenic and hypernociceptive protein.
abstract: 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.
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Vanir Reis
authors.initials: VR
authors.lastname: Pinto-Junior
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Vinicius Jose Silva
authors.initials: VJS
authors.lastname: Osterne
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Mayara Queiroz
authors.initials: MQ
authors.lastname: Santiago
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Claudia Figueiredo
authors.initials: CF
authors.lastname: Lossio
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Celso Shiniti
authors.initials: CS
authors.lastname: Nagano
authors.affiliation: Universidade Federal de Pernambuco (UFPE), Recife, Pernambuco, Brazil.
authors.forename: Cintia Renata Costa
authors.initials: CRC
authors.lastname: Rocha
authors.affiliation: Universidade Federal de Pernambuco (UFPE), Recife, Pernambuco, Brazil.
authors.forename: Jessica Catarine Frutuoso
authors.initials: JCF
authors.lastname: Nascimento
authors.affiliation: Universidade Estadual do Ceará (UECE), Fortaleza, Ceará, Brazil.
authors.forename: Francisco Lucas Faustino
authors.initials: FLF
authors.lastname: Nascimento
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Ivanice Bezerra
authors.initials: IB
authors.lastname: Silva
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Antonia Simoni
authors.initials: AS
authors.lastname: Oliveira
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Jorge Luis Almeida
authors.initials: JLA
authors.lastname: Correia
authors.affiliation: Universidade Federal de Santa Catarina (UFSC), Florianópolis, Santa Catarina, Brazil.
authors.forename: Rodrigo Bainy
authors.initials: RB
authors.lastname: Leal
authors.affiliation: Universidade Estadual do Ceará (UECE), Fortaleza, Ceará, Brazil.
authors.forename: Ana Maria Sampaio
authors.initials: AMS
authors.lastname: Assreuy
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Benildo Sousa
authors.initials: BS
authors.lastname: Cavada
authors.affiliation: Universidade Federal do Ceará (UFC), Fortaleza, Ceará, Brazil.
authors.forename: Kyria Santiago
authors.initials: KS
authors.lastname: Nascimento
mesh_terms: D052598:Dioclea / Q000737:chemistry; D037102:Lectins / Q000737:chemistry*; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009005:Monosaccharides / Q000737:chemistry; D009844:Oligosaccharides / Q000737:chemistry; D053719:Tandem Mass Spectrometry
chemical_list: D037102:Lectins; D009005:Monosaccharides; D009844:Oligosaccharides
keywords: DlyL; Hypernociceptive; Inflammatory; Molecular dynamics; Structure