DOCKING MOLECULAR APLICADO AO ESTUDO DE FORMAÇÃO DE NANOPARTÍCULAS BIOGÊNICAS METÁLICAS E AVALIAÇÃO DE EFICÁCIA ANTIBIOFILME BACTERIANO

• Ano de defesa: 2022
• Autor(a) principal: Filho, Walter Paixão de Sousa
• Orientador(a): Sagrillo , Michele Rorato
• Banca de defesa: Siqueira , Fallon dos Santos, Zamberlan , Alexandre de Oliveira
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Franciscana
• Programa de Pós-Graduação: Programa de Pós-Graduação em Nanociências
• Departamento: Biociências e Nanomateriais
• País: Brasil
• Palavras-chave em Português: Microalga, Nanopartícula, Fitoquelatina, in sílico
• Palavras-chave em Inglês: Microalgae, Nanoparticle, Phytochelatin, in sílico
• Área do conhecimento CNPq: Interdisciplinar
• Link de acesso: http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/1067

In silico analysis is a new economic strategy that pharmaceutical industries are adopting in the search for new drugs, methodologies that are known for their speed and low cost.Molecular docking and first-principles calculations are great allies in this quest. They enable the assessment of protein-ligand interactions and can predict interactions between nanoparticles (NPs) and macromolecules to provide more information about the interactions and dynamics of NPs in biological systems. In this context, this work aims to use in silico methods to detect the formation of biogenic metallic nanoparticlesfrom functional microalgal biomolecules of the genus Chlorella. In a first analysis, it was found that the iron salt FeSO4 was the most suitable to bind the microalgal enzyme and produce its phytochelatin protein. Following this result, an analysis of the electronic structure of the phytochelatin complex with the iron salt was carried out, proving its structural modification at the nanometric level, after which an analysis of its therapeutic effect on antibiofilm activity was performed. S. aureus, a bacterium known for its multiresistant to antibiotics, these results demonstrate, through in silico methods, the physiological role of phytochelatin from microalgae in the detoxification and bioremediation of metallic contaminants.