Density Functional Theory Study of Anticancer/Nanocone in Biological Interaction

In this research, the potential and capability of carbon NanoCones (NC) as an Olaparib carrier in the gas phase has been investigated using quantum mechanical calculations. The adsorption mechanism was studied systematically using a DFT approach and the basis sets of B3LYP/6-311+G, 6-311++G(d), and 6-311++G(d,p). According to the calculations data, the drug can be transported and carried by carbon nanocone with strong and powerful chemical adsorption with a suitable and high energy value. Coating Olaparib onto carbon nanocones will lead to more disability and reduced toxicity of the drugs in the human body, resulting in greater bioavailability. Chemical parameters like softness, hardness, chemical potential, and electrophilicity of olaparib have been calculated showing that olaparib has potent chemical activity in biochemical medium.