Density Functional Theory Study of Interaction between Oxazepam and Alginic Acid as a Nanocarrier

Abstract

Alginic acid is a hydrophilic linear polysaccharide that is of interest due to its unique physicochemical and biological properties. In this study, the interaction between Oxazepam and Alginic acid as a drug nanocarrier has been studied using Density Functional Theory (DFT) at the M06-2X/6–31 + G* level of theory. Here, the DFT results showed that the non-covalent interaction between Oxazepam and Alginic acid affects the electronic properties, chemical shift tensors, electronic potential of the molecule and atomic charges. Natural Bond Orbital (NBO) analysis showed that Oxazepam molecule as electron donor and Alginic acid play the role of electron acceptor in Oxazepam/Alginic acid complex. The electronic spectrum of the Oxazepam/Alginic acid complex was calculated to investigate the effect of Oxazepam drug absorption on Alginic acid on the maximum wavelength. Quantum Theory of Atoms in Molecules (QTAIM) analysis showed that the main driving force in complex formation is the non-covalent interaction between Alginic acid and Oxazepam. This result led to the possibility of using Alginic acid to deliver Oxazepam to diseased cells.