Chitosan Ibuprofen Interaction: Modeling Approach

Abstract

Semiempirical quantum mechanical calculations were carried out at PM6 to study possible interactions between chitosan and ibuprofen. Four active sites exist which dedicate them as possible sites of interaction while the fifth one is following a complex state between amine group of chitosan and COOH of ibuprofen. The same interactions were tried in the existence of three water molecules. QSAR descriptors were also utilized to describe each interaction. Results indicated there is no charge transfer in such interactions. In addition, there are changes in the partial charge is followed with a change in total dipole moment. The interaction is likely to take place through OH...HO that is confirmed by both total dipole moment and HOMO/LUMO band gap energies.