Computational Insight into the Non-Covalent Binding of Amiloride with Sumanene: A DFT and QTAIM Perspective

In this study, we investigate the molecular interactions between the antihypertensive drug amiloride (DPC) and the buckybowl hydrocarbon (SE) using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) approaches. Various binding configurations were evaluated to determine the most favorable geometry and interaction strength. Among the examined complexes, the configuration in which DPC interacts with the edge of SE via the N6 atom exhibited the highest binding energy (BE), indicating a particularly strong interaction. Molecular orbital (HOMO–LUMO), molecular electrostatic potential (MEP), and charge distribution analyses highlight the dominant role of electrostatic forces in stabilizing the complexes. The study shows that SE can act as an effective drug carrier for amiloride, suggesting its potential for use in nanomedicine and targeted delivery systems.