Theoretical insights into the encapsulation of anticancer Oxaliplatin drug into single walled carbon nanotubes

Document Type : Original Research Paper


1 Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran

2 Department of Chemistry, Babol Branch, Islamic Azad University, Babol, Iran

3 Department of Nanochemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran - Iran (IAUPS)

4 Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran


The present work was an attempt to evaluate the potentialities of using SWCNTs as nanovectors for drug delivery of anticancer drug Oxaliplatin. First-principles van der Waals density functional (vdW-DF) calculations are used to investigate the incorporation of oxaliplatin inside the typical semiconducting and metallic single wall carbon nanotubes with various diameters (SWCNTs). Adsorption energy is calculated and the results show that oxaliplatin affinity for the semiconducting SWCNTs is stronger than that for the metallic counterparts. The obtained binding energies reveal that oxaliplatin prefers to be encapsulated into the semiconducting and metallic nanotubes with diameter of about 9 and 11 Å, respectively. We also found that vdW forces mainly contribute to the binding of selected drug molecule to SWCNTs. The study of the electronic structures and charge analysis indicate that no significant hybridization between the respective orbital takes place and the small interaction obtained quantitatively in terms of binding energies. Our findings afford not only a molecular insight into understanding of the interaction between oxaliplatin and SWCNTs but also may be instructive to relevant scientists who are attempt to develop effective methods for suitable nanovectors for drug delivery.