Investigation of electronic reactivity and affinity of aluminum carbide (C3Al) monolayer toward cisplatin drug; a computational study

• Published in: Brazilian journal of chemical engineering 2024-03, Vol.41 (1), p.453-459
• Main Authors: Kadhim, Mustafa M., Taha, Ali, Moktar, Eman Gamal, Al-Obaidi, Riyadh, Abdullaha, Sallal A. H., Hachim, Safa K., Rheima, Ahmed Mahdi
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Industrial Chemistry/Chemical Engineering; Original Paper
• ISSN: 0104-6632; 1678-4383
• DOI: 10.1007/s43153-023-00321-2

Owing to their great electronic reactivity and affinity toward cisplatin drug molecules, nano-materials have been considered as effective drug sensors. Within this study, an aluminum carbide (C 3 Al) monolayer was employed and its interaction with cisplatin was thoroughly scrutinized via density functional theory (DFT) computations. According to our calculations, the C 3 Al monolayer exhibited great reactivity and affinity toward cisplatin. Cisplatin interacted with the C 3 Al monolayer with the adsorption energy (E ads ) of − 25.53 kcal/mol. There was a considerable charge transport, demonstrating a rise in conductivity. Also, the electron density differences further expounded on the charge density. The process of adsorption had a significant impact upon the LUMO and HOMO levels, thereby reducing E g of cisplatin/C 3 Al by roughly 34.73%. Moreover, there was a significant improvement in electrical conductivity because of the reduction in Eg, leading to the generation of an electrical signal. We could conclude the possibility of using C 3 Al as a promising electronic drug sensor for cisplatin.