Silva Natália de Farias, da Silva Raimundo Lopes, Almeida Kalene de Oliveira, Nascimento-Júnior Antônio Edilson Sousa do, Brasil Davi do Socorro Barros, Silva-Júnior José Otávio Carréra, Teixeira Francisco Martins, Ribeiro-Costa Roseane Maria
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.
Laboratory Quality Control, College of Pharmacy, Federal University of Pará, Brazil.
J Mol Graph Model. 2017 Mar;72:148-155. doi: 10.1016/j.jmgm.2016.12.015. Epub 2016 Dec 31.
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.
