Adsorption of Anticancer Drug Molecule on Single Wall Carbon Nanotube: An ab- initio Study


Lina Linda Bechohra
Laboratoire de Physico-Chimie Théorique et Chimie Informatique, USTHB, BP 32 Bab Ezzouar, Algérie
Roya Majidi
Department of Physics, Shahid Rajaee Teacher Training University, Iran
Safia Kellou-Tairi
Laboratoire de Physico-Chimie Théorique et Chimie Informatique,USTHB, BP 32 Bab Ezzouar, Algérie


Curcumin is a natural compound known as a potent antioxidant, anti-tumor and anti-inflammatory agent with nontoxic side effects compared to chemotherapeutic agents [1]. However, curcumin has low bioavailability and solubility due to its hydrophobic nature. Hence Single Walled Carbon NanoTubes (SWCNTs) have been utilized experimentally as nanocarriers to overcome these issues due to their nano-hollow-tubular structure and high surface area [2]. In this work, we are interested in the theoretical insights of (n,0) zigzag SWCNTs as delivery systems in attempt to get around the curcumin biodisponibility problems. The binding energies, electronic properties, and nature of interaction were carried out using Density Functional Theory (DFT).

March 8, 2022