BC3-C3N monolayer for nitrosourea drug delivery: A DFT study

• Published in: Computational and theoretical chemistry 2024-10, Vol.1240, p.114824, Article 114824
• Main Authors: Saadh, Mohamed J., Jasim, Saade Abdalkareem, Mahal, Ahmed, Ganesan, Subbulakshmi, Dhiaa, Shahad Mohammed, Al-Hussainy, Ali Fawzi, Verma, Rajni, Obaidullah, Ahmad J., Elawady, Ahmed
• Format: Article
• Language: English
• Subjects: DFT; Energy; Nitrosourea; Treat cancer
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114824

[Display omitted] •XC3 monolayers’ drug delivery performance (where X = B, N) for the nitrosourea was assessed.•The BC3 layer holds onto nitrosourea better than the NC3 layer.•The NC3 layer works better for delivering the nitrosourea than the BC3 layer. The pristine XC3 monolayers’ drug delivery performance (where X = B, N) for the anticancer drug nitrosourea was assessed with DFT calculations. The researchers examined how nitrosourea drug attaches to XC3 layers in the most stable direction and calculated the energy involved. The way nitrosourea sticks to XC3 layers depends a lot on what type of element X is. The BC3 layer holds onto nitrosourea better than the NC3 layer. The BC3 and NC3 surfaces have the most stable complexes, with an adsorption energy of −1.88 eV and −1.11 eV, respectively. The study examined how drugs are released near cancer cells because of the lower pH compared to around healthy cells. In water, the BC3 layer’s solvent and adsorption energies matter more than those of the NC3 layer. It has been confirmed that a thin layer called XC3 can be used to carry a drug called nitrosourea, which is used to treat cancer.