First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages

Abstract

The chlormethine (CM) drug adsorption on C24, B12C6N6 and B12N12 nanocages has been investigated by using density functional theory at B3LYP/6-31G(d,p) method. Also, the adsorption energy (EAd) investigation of the CM adsorbed complexes has been done by using wB97XD functional to understand the non-local dispersion interactions. Our study reveals that C24 and B12C6N6 nanocages are unfavorable (very low value of EAd) for CM drug adsorption but B12N12 is a promising adsorbent for this drug as EAd of CM/B12N12 complex is −101.70 kJ/mol (−84.77 BSSE corrected) at B3LYP method and −139.70 kJ/mol (−123.43 BSSE corrected) at wB97XD method. NBO and Mulliken charge analysis predicts that large charge transfer occurs from CM to B12N12 about 0.324|e| and 0.259|e| respectively. Also, the spontaneous and favorable interaction between CM drug and B12N12 nanocage is also confirmed by the investigation of solvation Gibbs free energy and quantum theory of atoms in molecules analysis.