B3O3 monolayer an emerging 2D material in as a carrier for anticancer delivery system

• Published in: Materials chemistry and physics 2023-02, Vol.296, p.127158, Article 127158
• Main Authors: Kadhim, Mustafa M., Sahib, Ameer S., Hachim, Safa K., Taban, Taleeb Zedan, Abdullaha, Sallah Ahmed, Rheima, Ahmed Mahdi
• Format: Article
• Language: English
• Subjects: Adsorption energy; B3O3 monolayer; Cyclophosphamide; Frontier molecular orbital
• ISSN: 0254-0584; 1879-3312
• DOI: 10.1016/j.matchemphys.2022.127158

We undertook density functional theory (DFT) computations for evaluating the capability of a B3O3 monolayer as a carrier for delivering cyclophosphamide (CP). Also, the properties of CP, the B3O3 monolayer carrier, and those of the complex of the CP-B3O3 monolayer were measured for determining the efficacy of the B3O3 monolayer as a carrier of CP. The interaction between the monolayer and CP demonstrated that the adsorption of CP over the monolayer is favorable in terms of energy and the adsorption energy ranged from −7.89 to −43.11 kcal/mol and −5.02 to −32.66 kcal/mol in the gas phase and in the water media respectively. Moreover, the change in the band gap of the B3O3 monolayer was considerable. According to frontier molecular orbital (FMO) analysis which was also confirmed by the results of NBO, the excitation from the HOMO to the LUMO involved charge transport from CP to the B3O3 monolayer. We can conclude that the B3O3 monolayer can be utilized as a highly efficient carrier for delivering CP. [Display omitted] •Therapeutic potential of B3O3 as a drug delivery carrier is investigated.•DFT calculations of the interaction mechanism of CP drug with B3O3 is reported.•The calculated Ead revealed that complex formation is thermodynamically favorable.•B3O3 can be a suitable carrier for the drug delivery of CP drugs.