Graphene Scaffold for Tioguanine Delivery: DFT Approach


  • Esmaeil Moezi Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
  • Mahmoud Mirzaei Department of Biomaterials, Nanotechnology and Tissue Engineering, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran



Graphene, Scaffold, Tioguanine, Anticancer, DFT


Density functional theory (DFT) approach was used to perform molecular scale calculations to examine the capability of graphene scaffold for delivery of tioguanine anticancer drug. To achieve the purpose, singular models were optimized to provide required components for bimolecular tioguanine@graphene complex formation in re-optimization processes. The calculation results indicated favorable perpendicular localization of tioguanine to the graphene surface, in which evaluated molecular descriptors approved such achievement of bimolecular complex formation. Each of frontiers molecular orbitals (HOMO and LUMO) distribution patterns and electrostatic potential (ESP) surfaces showed the existence of tioguanine@graphene complex. Finally, the obtained results of this work made sense the starting hypothetic idea of graphene scaffold application for delivery of tioguanine to be examined more by future practical works.


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How to Cite

Moezi, E., & Mirzaei, M. (2021). Graphene Scaffold for Tioguanine Delivery: DFT Approach. Lab-in-Silico, 2(1), 25–29.



Original Research Article