Application of zinc carbide nanosheet as a promising material for 5-fluorouracil drug delivery

• Published in: Inorganic chemistry communications 2023-06, Vol.152, p.110630, Article 110630
• Main Authors: Kadhim, Mustafa M., Mahdi Rheima, Ahmed, Fadhel Mohammed Al-Kazazz, Fatin, Majdi, Ali, Ammar Hashim, Omar, Mohamed Dashoor Al-Jaafari, Firas, Abduladheem Umran, Du'a, Adel, Mohaned, Hachim, Safa K., Talib Zaidan, Doaa
• Format: Article
• Language: English
• Subjects: 5-fluorouracil; Density functional theory; Electronic properties; Zinc carbide nanosheet
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2023.110630

[Display omitted] •Drug delivery system (DDS) of 5FU anti-cancer by using of zinc carbide nanosheet (ZnC3NS) was studied.•The adsorption energy for 5FU drug on the ZnC3NS in the most stable complex is −1.45 eV.•Frontier molecular orbitals (FMOs), charge distribution, and electronic features were analyzed.•The results indicate that 5FU can be easily protonated in tumor tissues, which facilitate 5FU to release from ZnC3NS. One of the primary causes of human death is cancer whose treatment using a theranostics strategy is of considerable significance. Density functional theory (DFT) computations were undertaken for scrutinizing the delivery of the anti-cancer drug 5-fluorouracil (5FU) using a zinc carbide nanosheet (ZnC3NS). The topological, electronic, adsorption energies, charge transfer and the drug release of 5FU@ZnC3NS were calculated. The obtained adsorption energy for 5FU@ZnC3NS was −1.45 eV. The charge distributions, electronic properties, and the frontier orbitals were investigated for analyzing the interaction properties of 5FU with the ZnC3NS. Additionally, the natural bond orbital (NBO) analysis showed the occurrence of a charge transfer from 5FU to the ZnC3NS. In the complex of 5FU@ZnC3NS, the solvent effects reduced the binding energy of 5FU. The findings demonstrated the possibility of protonating 5FU in the tumor tissues, which facilitated the release of 5FU from the ZnC3NS. This was the first study which demonstrated the capability of ZnC3NS in delivering 5FU.