Quantum computational study on the adsorption of 5-fluorouracil anti-cancer drug onto silicon carbide nanoparticles
Year: 2026
Type: article
Abstract: Nanostructures, pioneered by fullerenes and carbon nanotubes, have opened new horizons in various fields of science and technology, the most important of which is the use of nanostructures in biological sciences. Silicon carbide nanostructures are considered heteroatom nanostructures that also exhibit ionic properties to some extent. In this study, density functional theory calculations were performed to investigate the effects of the adsorption of the anticancer drug 5-fluorouracil on silicon carbide nanoparticles using Gaussian software. In order to achieve this goal, molecular models including both types of structures including six different structures of fluorouracil molecules and two types of single structures of silicon carbide nanoparticles were designed using Gaussian View and Hypercom software. Six different types of fluorouracil structures were studied both individually and in binding and interaction with silicon carbide nanoparticles. Then, by examining the values of the optimal properties, it was determined that the binding composition shows different properties compared to the individual states of each molecule. Also, by examining the values of the obtained chemical coverage and Mulliken charge, which indicate the electronic properties of the atoms, changes were observed in the binding state compared to the separate state, which indicates that the fluorouracil atoms have been affected by the nanoparticle. Also, other parameters, including the values of binding energy and dipole moment. HOMO and LUMO, the algebraic difference between the two, which is called the gap energy, were calculated, the results of which can be discussed and interpreted, and finally, the most stable bonding structure between the fluorouracil molecule and the silicon carbide nanoparticle was determined based on the highest bonding energy.
Source: Chemical Physics Impact
Author: Ehsan Kianfar
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,520
OpenAlex ID: W7204440070