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

Journal of Nanoanalysis

مقاله 1، دوره 3، شماره 3، اسفند 2016، صفحه 69-75   

نوع مقاله: Original Research Paper

شناسه دیجیتال (DOI): 10.22034/jna.2016.03.001

نویسندگان

Mahyar Rezvani¹؛ Iran Ahmadnezhad²؛ Masoud Darvish Ganji^{* 3}؛ Maria Fotukian⁴

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

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

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

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

چکیده

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.

کلیدواژه‌ها

SWCNTs؛ Drug delivery؛ Ab initio calculations؛ Oxaliplatin؛ vdW-DF؛ Cancer drugs