OICC Press International Journal of Nano Dimension 2228-5059 17 3 2026 07 10 Alkali and Alkaline Earth Metal-centered B12N12 Nanocages: A Theoretical Study on the Possibility of Their Application for the Removal of Mefenamic Acid from Aqueous Media 10.57647/ijnd.2026.1703.04 EN Mousa Soleymani Department of Chemistry, Faculty of Basic Sciences, Ayatollah Boroujerdi University, Boroujerd, Iran; Biosensor and Energy Research center, Ayatollah Boroujerdi University, Boroujerd, Iran Mahdieh Rashnooyani Department of Chemistry, Faculty of Basic Sciences, Ayatollah Boroujerdi University, Boroujerd, Iran Mahdieh Goudarzi Department of Chemistry, Faculty of Basic Sciences, Ayatollah Boroujerdi University, Boroujerd, Iran Journal Article 2026 07 10 Pharmaceutical pollutants in water resources are considered as a significant threat to environmental safety and human health. This work addresses this challenge by studying the adsorption of mefenamic acid (MFA) onto the pristine, and alkali and alkaline earth metal ions-centered B12N12 nanocage. The most favorable adsorption of MFA on the B12N12 nanocage takes place between the boron atom and the oxygen atom of the carboxyl group in MFA. For the nanocage centered with alkali and alkaline earth metal ions, the best results were obtained when the Be²⁺ and K+ ions are located at the center of the nanocage, in charged and neutralized forms, respectively. Among all nanocages studied in this work, K+@B12N12Cl⁻nanocage showed best performance in the aqueous media. The IGMH and NCI analyses confirmed strong interactions between the adsorbent and MFA in all cases. Moreover, ELF analysis revealed that a single bond forms between the drug and the nanocage, supporting the chemical nature of the adsorption. In fact, while pristine boron nitride nanocages (B12N12) can be potentially applied for drug delivery, their adsorption capacity is moderate. This study demonstrates a unique success: the encapsulation of B12N12 with Be²⁺ and specially K⁺ ions significantly enhances its adsorption capacity.