Density functional theory study of anticancer/nanocone in biological interaction

Document Type : Research Article

Authors

Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, I.R. IRAN

Abstract

In this paper, 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 powerfully chemical adsorption with a suitable and high energy value. Coating Olaparib onto carbon nanocones will lead to its 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 showed that olaparib has potent chemical activity in biochemical medium.

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Main Subjects

Iranian Journal of Chemistry and Chemical Engineering (IJCCE)

Articles in Press, Accepted Manuscript
Available Online from 24 July 2022

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