Quantum Mechanics Simulation of the Pseudo Nucleotide Anticancer Drug Cytarabine with (5, 5) and (8, 8) Functionalized Carbon Nanotubes in a Targeted Drug Delivery System

Subject Areas : Research On Surface Engineering and Nanomaterials Science

Fatemeh Moosavi ¹ , Neda Hasanzadeh ^{2 *} , Hooriye Yahyaei ³ , Ayeh Rayatzadeh ⁴

1 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran
2 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran
3 - Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran
4 - Department of Chemistry, Ahvaz Branch, Islamic Azad university

Received: 2023-10-02 Accepted : 2023-12-09 Published : 2023-12-21

Keywords: anticancer drug cytarabine, carboxyl functionalized carbon nanotubes, Natural Bond Orbital, Quantum Mechanics (QM,

Abstract :

The quantum mechanical (QM) simulation investigated the interaction between the pseudo nucleotide anticancer drug cytarabine, and carboxyl functionalized carbon nanotubes (5,5) and (8,8). This study utilized quantum mechanical calculations based on density functional theory and NBO (Natural Bond Orbital) analysis, employing the B3LYP/6-31+G* level of theory. The NBO results of π-π interactions of functionalized carbon nanotubes (5, 5) and (8, 8) and cytarabine show that the existence of van der Waals, ionic, and hydrogen interactions due to the presence of a large number of oxygen functional groups. It is believed that this will have a tremendous effect on the stabilization of the anti-cancer drug cytarabine. Also, the decrease in the interaction energy with the increase in the diameter of the nanotube from (5, 5) to (8, 8) shows that the curvature of the nanotube has an important role in the reactivity, and the nanotube with a narrower diameter (5, 5) than the nanotube with a larger diameter (8, 8) is more appropriate in terms of thermodynamics, while the power of drug release has a direct relationship with increasing the diameter of functionalized carbon nanotubes.

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