Adsorption of drugs on B₁₂N₁₂ and Al₁₂N₁₂ nanocages.

ABSTRACT: The adsorption behavior of twelve drug molecules (5-fluorouracil, nitrosourea, pyrazinamide, sulfanilamide, ethionamide, 6-thioguanine, ciclopirox, 6-mercaptopurine, isoniazid, metformin, 4-aminopyridine, and cathinone) on B₁₂N₁₂ and Al₁₂N₁₂ nanocages was studied using density functional theory. In general, the drug molecules prefer to bind with the boron atom of the B₁₂N₁₂ nanocage and the aluminium atoms of the Al₁₂N₁₂ nanocage. However, a hydrogen atom is transferred from each of 5-fluorouracil, nitrosourea, 6-thioguanine, ciclopirox, and 6-mercaptopurine to the nitrogen atom of the Al₁₂N₁₂ nanocage. All the drug molecules are found to be chemisorbed on the B₁₂N₁

SUBMITTER: Geetha Sadasivan Nair R 

PROVIDER: S-EPMC11459447 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature