Computational studies of mucin 2 model and its interaction with thiolated chitosans: a new insight for mucus adhesion and drug retention
Name: CLEVERTON OLIVEIRA CAVALCANTI DA SILVEIRA
Type: MSc dissertation
Publication date: 15/03/2018
Advisor:
Name |
Role |
|---|---|
| ELOI ALVES DA SILVA FILHO | Advisor * |
Examining board:
| Name |
Role |
|---|---|
| ELOI ALVES DA SILVA FILHO | Advisor * |
| OSMAIR VITAL DE OLIVEIRA | External Examiner * |
| SANDRO JOSÉ GRECO | Internal Examiner * |
Summary: Chitosans have attracted interest 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 silico works 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 ΔG(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.
