Estudo computacional da solubilidade de ácidos fenólicos naturais e suas interações com a quitosana

Abstract

Natural phenolic acids such as gallic, caffeic, ferulic and sinapic acids have received great attention due to their biological activities, such as antioxidant, anti-inflammatory and others. These properties place them as good candidates for the development of new controlled drug delivery systems and active films with potential antioxidant for foods. Among the many types of polymer materials used in the development of controlled release systems for drugs and active films, chitosan is highlighted by having a number of favorable features such as biocompatibility and biodegradability. In order to verify the behavior of the compounds in hydrophilic and hydrophobic biological barriers biological fluids aimed at producing new controlled release systems of drugs, in this study, it was developed an in silico simulation of the solubility in water and 1-octanol of phenolic acids by molecular dynamics. A simulation of the interaction of these phenolic compounds with chitosan by molecular docking was also conducted. The results show that all phenolic acids involved in the study had adequate solubility and good interaction with chitosan, as well as that the methodology used in this study can be useful for understanding the interaction of pharmacologically active compounds with polymers, saving time and resources.