Investigation of adsorption of Fluorouracil as anticancer drug on C82, Si82, Ti-C82 and Ti-Si82 nanocages
2023; Elsevier BV; Volume: 155; Linguagem: Inglês
10.1016/j.inoche.2023.111115
ISSN1879-0259
AutoresAli Jihad, Jamal A. Aljabbar Attawi, Uday Abdul‐Reda Hussein, Muhja Ahmed, A. Saber, Ashour H. Dawood, Benien M. Ridha, Ali Alsalamy,
Tópico(s)Fullerene Chemistry and Applications
ResumoThe adsorption of Fluorouracil on C82 and Si82 nanocages is investigated by theoretical methods. The main parameters of adsorption of C82, Si82, Ti-C82 and Ti-Si82 nanocages on Fluorouracil are calculated. The Si82 has higher ability to adsorb the Fluorouracil than C82. Energy of adoption (Eadoption), cohesive energy, HOMO-LUMO energy difference, Gibbs free energy (ΔG) and recovery time (τ) values of Fluorouracil-nanocage complexes are calculated. The τ index of Ti-C82-Fluorouracil and Ti-Si82-Fluorouracil are higher than C82-Fluorouracil and Si82-Fluorouracil. Ti adoption of Ti-C82 and Ti-Si82 can improve the adsorption of C82 and Si82 with Fluorouracil. Finally, the Ti-Si82 is acceptable nanocage to deliver and adsorb the Fluorouracil with high performance.
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