Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B₁₂N₁₂, AlB₁₁N₁₂ and GaB₁₁N₁₂ nanoclusters, a comparative DFT study

Abstract

Lately, drug delivery systems established on nanostructures have become the most proficient to be studied. There are different studies suggested that the BN nanoclusters can be used as drug carriers and transport drugs in the target cell. Therefore, the interactions and adsorption behavior of Mercaptopurine (MC) and 6-thioguanine (TG) as anti-cancer drugs on the B₁₂N₁₂ (BN), AlB₁₁N₁₂ (AlBN) and GaB₁₁N₁₂ (GaBN) nanoclusters were studied by density functional theory (DFT) and quantum mechanics atoms in molecules (QMAIM) methods to find a new drug delivery system. Our results showed strong adsorption obtained in BN-MC/TG and AlBN-MC/TG complexes can be decomposed by the BN and AlBN indicating that these nanostructures are not suitable in drug efficiency of MC and TG drugs. Unlike the BN and AlBN nanoclusters, GaBN significantly makes the MC and TG drugs adsorption energetically favorable. The high solvation energy of GaBN when interacting with MC and TG drugs led it to applicability as nanocarriers for these drugs in the drug delivery systems. Furthermore, GaBN has a short recovery time for MC, and TG drugs desorption compared to BN and AlBN nanoclusters. It is predicted that the MC, and TG drugs over GaBN can be used as a drug delivery system.

Communicated by Ramaswamy H. Sarma

Keywords:

• Mercaptopurine
• 6-thioguanineB₁₂N₁₂
• AlB₁₁N₁₂
• GaB₁₁N₁₂
• DFT

Acknowledgement

We are grateful to Dr. Mahmoud A. A. Ibrahim (Head of CompChem Lab, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt). for his helpful comments to understand the computational methods, and fruitful discussions.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.