Metal–Organic Framework [Ag 24 (trz) 18 ] 6+ as a Nanocarrier Agent for Ibuprofen Drug: A DFT Study

ABSTRACT This study employed density functional theory to investigate the metal–organic framework [Ag 24 (trz) 18 ] 6+ as a potential nanocarrier for ibuprofen (IBF), a nonsteroidal anti‐inflammatory drug. Encapsulation occurs through a physical process characterized by a favorable interaction energy of −62.37 kcal/mol, while preserving the structure of [Ag 24 (trz) 18 ] 6+ . Reactivity parameters indicate that both the isolated [Ag 24 (trz) 18 ] 6+ and the IBF@[Ag 24 (trz) 18 ] 6+ complex are chemically and kinetically stable. The LUMO energy suggests that [Ag 24 (trz) 18 ] 6+ prevents IBF from accepting electrons during chemical reactions. The IBF encapsulated within [Ag 24 (trz) 18 ] 6+ transfers part of its charge to the nanocage, maintaining its cavity partially in a neutral state. Additionally, quantum theory of atoms in molecules (QTAIM) and non‐covalent interaction (NCI) analyses indicate that the encapsulation is a physical process driven by van der Waals forces. Overall, our study suggests that the [Ag 24 (trz) 18 ] 6+ nanocage is a promising candidate for use as a nanocarrier for IBF.