Estudos computacionais do modelo de mucina 2 e sua interação com quitosanas tioladas: uma nova estratégia para o estudo da mucoadesão e retenção de fármacos
| Ano de defesa: | 2018 |
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| Autor(a) principal: | |
| Orientador(a): | |
| Banca de defesa: | |
| Tipo de documento: | Dissertação |
| Tipo de acesso: | Acesso aberto |
| Idioma: | por |
| Instituição de defesa: |
Universidade Federal do Espírito Santo
BR Mestrado em Química Centro de Ciências Exatas UFES Programa de Pós-Graduação em Química |
| Programa de Pós-Graduação: |
Não Informado pela instituição
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| Departamento: |
Não Informado pela instituição
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| País: |
Não Informado pela instituição
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| Palavras-chave em Português: | |
| Link de acesso: | http://repositorio.ufes.br/handle/10/7352 |
Resumo: | Chitosans haveattractedinterest as a mucoadhesive excipient that increases the residence period of drugs along mucous membranes. The interaction with the mucin 2 throughout the intestine determines the level of mucoadhesion, potentiated with the insertion of thiolated substitutes in its structure. There were studies about the interactions between the glycoprotein mucin 2 and thiolated chitosans, ranking them based on the energy free of ligand-receptor complex interaction. The absence of in silicoworks in the study of mucoadhesion and the possible development of a methodology to this extent has motivated the investigation performed from the development of a mucin 2 model by the use of comparative modeling and fold recognition; molecular dynamics, docking and mmpbsa. When non-bonded interactions were considered, the Chitosan-N-acetyl cysteine (AC-Chi) ligand equaled itself in terms of energy free of bond to the hexamer Chitosan-thiobutylamidine (TBA-Chi) and the Unmodified Chitosan (U-Chi) displayed the second greatest ?G(binding).This result showed that the level of mucoadhesion of thiolated chitosans has assumed a diverse order, when considering only the non-binding interactions, different from the experimental results that do not allow a specification of the nature of the interaction involved in the process |