Molecular simulation of drug loading into polyelectrolyte multilayers

• Grant number: 12/16064-5
• Support Opportunities: Regular Research Grants
• Start date: March 01, 2013
• End date: May 31, 2015
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Marisa Masumi Beppu
• Grantee: Marisa Masumi Beppu
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

Drug load into polyelectrolyte multilayers built in a Layer-by-Layer fashion has been the focus of several drug release studies. Although this subject has been studied for over a decade, detailed information about its molecular aspects (and also about the multilayers construction) is still unknown. Molecular simulation can be an alternative to achieve this goal, since it offers a viable path to visualize and quantify microscopic properties of molecular systems. The objective of this project is to study the assembling of polyelectrolyte multilayers formed by chitosan and alginate using Molecular Dynamics. Also, we aim at studying the drug load in its layers. A model drug will be considered for the tests. To perform this task: i) mathematical models to describe the interactions between the biopolymers will be proposed, ii) a systematic study will be conducted to evaluate the relationship between the polyelectrolyte properties (such as degree of polymerization, charge density etc..) and the film properties (such as thickness, topology, charge distribution etc), iii) drug load into the polyelectrolyte multilayers will be simulated to evaluate its interactions with the biopolymers in the films and to analyze its distribution between the layers, and iv) finally, the corresponding experiments will be performed and some analytical techniques, such as: optical microscopy and atomic force microscopy, will be applied to confront both theoretical and experimental results. In the course of this research, we intend to consolidate the theoretical study of drug load into polyelectrolyte multilayers in our laboratory, as well as to contribute to this field both national and internationally. (AU)