POLI-"-CAPROLACTONA COMO CARREADOR DE FÁRMACOS VIA MODELAGEM MOLECULAR

• Autor(a) principal: Dias, Igor Wanderley Reis
• Data de Publicação: 2011
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Repositório Institucional Universidade Franciscana
• Texto Completo: http://tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/193; http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/320
• topic: poli-ε -caprolactona; fármacos; DFT; solvatação; dinâmica molecular; poly-ε -caprolactone; drugs; DFT; solvation; molecular dynamics; CNPQ::ENGENHARIAS

One of the widely used biodegradable polymers to control drug release in specific sites of action is the poly-ε-caprolactone (PCL). Considering exploring a potential application of this drug in the polymer, we studied its structural properties, electronic and energy the PCL interacting with the drugs indomethacin (IndOH) and its ethyl ester (IndEt), tazarotene (TZR) and chlorhexidine (CLX). The first stage of the study was performed by first-principles calculations based on density functional theory (DFT). After conformational analysis of the PCL, the interaction with the drugs was made using the conformation up-down-curved polymer, and it has been demonstrated in interactions with drugs IndOH, IndEt and TZR in both the concave portion of the polymer chain (PCL-IN) and the convex part (PCL-OUT) is that these interactions are essentially physical, and the value of energy connection occurs when high hydrogen bonds in the system, keeping also in a physical regimen when you re adding more polymer chains. As for interactions with CLX settings with a polymer chain (PCL-IN) show higher binding energies when compared to other systems, and interactions on the convex (PCL-OUT) there is a decrease in the binding energies in comparison with the PCL-IN settings, but in configurations with two polymer chains the binding energies are still high. With these results demonstrate that the systems obtained with IndOH, IndEt and are promising to TZR entrainment, and the CLX system tends not to be suitable for this purpose. In the second stage of this work was to study the structure and dynamics of solvation for configurations with four polymers with IndOH and IndEt. Through the radial distribution function (RDF) can observe the hydrophobic character of PCL and the folding of polymer chains in aqueous solution, with a little organization of water molecules and with greater organization of the polymer around the drug. And through the diffusion coefficient showed that the IndOH diffuses faster into the middle of the IndEt. These results show which configurations are more stable for the carrying of drugs and demonstrate agreement with the experimental results, showing the accuracy of the methodologies used.