title: Study of molecular interactions between Chitosan and Vi Antigen.
abstract: Chitosan has attracted much interest due to its special physical and chemical properties related to drug administration. Nanoparticles delivery systems from Vi Antigen are a promising approach in the struggle against typhoid fever. In this paper, we reported the obtainment and the characterization of Vi Antigen by Infrared spectroscopy as well as Molecular Modeling and Computational Chemistry studies of the Chitosan-Vi Antigen interaction through theoretical models. The results of the theoretical and experimental Infrared spectroscopy showed important bands related to N-Acetyl and O-Acetyl groups present in Vi Antigen. Important interactions related to its adsorption were observed through three-dimensional optimized structures. Two models were proposed for the Chitosan-Vi Antigen in adsorption system, one as a monomer and another as an optimized tetrasaccharide antigen. The Molecular Modeling studies presented the best conformation and binding site on the nanoparticle Chitosan-Vi Antigen in models proposed. Interactions were observed between O-Acetyl and N-Acetyl groups the Vi Antigen and hydroxy, amino and methyl groups the Chitosan.
authors.affiliation: Laboratory R & D Pharmaceutical and Cosmetic, College of Pharmacy, Federal University of Pará, Belém, Pará, Brazil; Laboratory Quality Control, College of Pharmacy, Federal University of Pará, Brazil.
authors.forename: Natália de Farias
authors.initials: NF
authors.lastname: Silva
authors.affiliation: Laboratory Quality Control, College of Pharmacy, Federal University of Pará, Brazil.
authors.forename: Raimundo Lopes
authors.initials: RL
authors.lastname: da Silva
authors.affiliation: Laboratory Quality Control, College of Pharmacy, Federal University of Pará, Brazil.
authors.forename: Kalene de Oliveira
authors.initials: KO
authors.lastname: Almeida
authors.affiliation: Institute of Technology, Federal University of Pará, Belém, Pará, Brazil.
authors.forename: Antônio Edilson Sousa do
authors.initials: AESD
authors.lastname: Nascimento-Júnior
authors.affiliation: Institute of Technology, Federal University of Pará, Belém, Pará, Brazil.
authors.forename: Davi do Socorro Barros
authors.initials: DDSB
authors.lastname: Brasil
authors.affiliation: Laboratory R & D Pharmaceutical and Cosmetic, College of Pharmacy, Federal University of Pará, Belém, Pará, Brazil.
authors.forename: José Otávio Carréra
authors.initials: JOC
authors.lastname: Silva-Júnior
authors.affiliation: College of Pharmacy, Federal University of Rio of Janeiro, Macaé, Rio de Janeiro, Brazil.
authors.forename: Francisco Martins
authors.initials: FM
authors.lastname: Teixeira
authors.affiliation: Laboratory Quality Control, College of Pharmacy, Federal University of Pará, Brazil. Electronic address: rmrc@ufpa.br.
authors.forename: Roseane Maria
authors.initials: RM
authors.lastname: Ribeiro-Costa
mesh_terms: D048271:Chitosan / Q000737:chemistry*; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D053758:Nanoparticles; D011135:Polysaccharides, Bacterial / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D011135:Polysaccharides, Bacterial; C054154:capsular polysaccharide, Salmonella; D048271:Chitosan
keywords: Adsorption system; Chitosan; Molecular docking; Nanoparticles Chitosan-Vi Antigen; Vi Antigen