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
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Data
2018-03-15
Autores
Silveira, Cleverton Oliveira Cavalcanti da
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Universidade Federal do Espírito Santo
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
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Mucin 2 , Mucoadhesion , Thiolated-chitosan , Molecular dynamics , Mucina 2 , Mucoadesão , MMPBSA , Docking , Quitosana
Citação
SILVEIRA, Cleverton Oliveira Cavalcanti da. 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. 2018. 99 f. Dissertação (Mestrado em Química) – Universidade Federal do Espírito Santo, Centro de Ciências Exatas, Vitória, 2018.