• 文献标题:   Assessment of the chitosan-functionalized graphene oxide as a carrier for loading thioguanine, an antitumor drug and effect of urea on adsorption process: Combination of DFT computational and molecular dynamics simulation studies
  • 文献类型:   Article
  • 作  者:   HASANZADE Z, RAISSI H
  • 作者关键词:   thioguanine molecule, functionalized graphene oxide nanosheet, density functional theory, molecular dynamics simulation
  • 出版物名称:   JOURNAL OF BIOMOLECULAR STRUCTURE DYNAMICS
  • ISSN:   0739-1102 EI 1538-0254
  • 通讯作者地址:   Univ Birjand
  • 被引频次:   19
  • DOI:   10.1080/07391102.2018.1496140
  • 出版年:   2019

▎ 摘  要

In this study, the interaction thioguanine (TG) anticancer drug with the functionalized graphene oxide (GO) nanosheet surface is theoretically studied in both gas phase and separately in physiological media using the density functional theory (DFT) calculations. DFT calculations indicated the adsorption and solvation energies are negative for f-GONS/TG complexes which propose the adsorption process of TG molecule onto the f-GONS surface is possible from the energetic viewpoint. QTAIM calculations confirm the nature of partially covalent-partially electrostatic between drug and nanosheet. These results are sorely relevant that an approach for loading of TG molecule is the chemical modification of GO using covalent functionalization which can serve as a nanocarrier to load drug molecules. Moreover, to understand the effect of urea on the nature of the interaction between TG and f-GONS, molecular dynamics (MD) simulation was employed. The results indicated that in the presence of urea the adsorption process gets affected and leads to instability of system, while the affinity of the TG for adsorption onto GO surface is increased in pure water.