DFT investigation of chitosan nanoparticle as hydroxyurea nanocarrier

Subject Areas :

Ali Morsali ¹ (Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran)
Hossein Harati ² (Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran)
Mohammad Reza Bozorgmehr ³ (Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran)
Safar Ali Beyramabadi ⁴ (Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran)

Received: 2022-01-31 Accepted : 2022-02-27 Published : 2022-02-27

Keywords: binding energies, hydroxyurea, chitosan nanoparticle, DFT,

Abstract :

Chitosan nanoparticles are widely used in anticancer drug delivery systems due to their unique properties. Ten various structures (CS/HU1-10) were optimized to study the interaction between hydroxyurea (HU) and chitosan nanoparticles (CS). The binding energies were evaluated using B3LYP and M06-2X levels to consider dispersion corrections. Appropriate values of binding energy indicate high drug loading due to the formation of multiple hydrogen bonds between HU and CS. Examination of quantum molecular descriptors revealed that HU does not undergo much change in its electronic structure in the drug delivery system, which is a great advantage. Calculation of binding energies showed that the most stable structures (CS/HU5 and CS/HU7) play a major role in this drug delivery system due to the formation of hydrogen bonds.