Computational Study of Natural Phenolic Acid Solubility and Their Interactions with Chitosan (original) (raw)

2017, Proceedings of MOL2NET 2016, International Conference on Multidisciplinary Sciences, 2nd edition

Natural phenolic acids such as gallic, caffeic, ferulic and sinapic acids, have received great attention due to their biological activities, like antioxidant, anti-inflammatory and others. These properties put them as good candidates for the new controlled drug release systems. Among the various types of polymeric materials used in the development of controlled release systems for active drugs and films, chitosan is highlighted because it has many favorable characteristics, such as biocompatibility and biodegradability. To verify the behavior of such phenolic acids in hydrophilic biological fluids and hydrophobic biological barriers aimed at the production of new systems of modified drug release, in the present work it was conducted in silico simulation of solubility in water and in 1-octanol by molecular dynamics. The interaction of these phenolic compounds with chitosan was also investigated by molecular docking. The results showed that all investigated phenolic acids showed adequate solubility and good interaction with chitosan. The results show that the methodology applied in the present work can be well used for the development of pharmacologically active compounds and can aid the understanding of the interaction of such compounds with polymers, saving time and resources.