This study investigates the interaction between Ag₆ clusters and the anticancer drug nitrosourea (Nu) using density functional theory (DFT) at the B3LYP hybrid functional level in both gas and aqueous phases. The Lanl2DZ basis set was employed for the silver atoms within Ag₆ owing to its reliability in modeling transition metals, while the 6-31G(d) basis set was applied to the nitrosourea molecule. The adsorption energy of Nu on Ag₆ was calculated to be −23.89 kJ/mol for conformer 2, indicating a slightly stronger binding affinity compared to conformer 1. Adsorption led to a significant increase in the dipole moment of the resulting complexes and a reduction in the energy gap of nitrosourea by approximately 50%, suggesting enhanced electrical conductivity. These findings highlight the promising potential of Ag₆ clusters as nanoscale sensors for the sensitive detection of nitrosourea. • Adsorption of nitrosourea on an Ag6 cluster was systematically studied. • Bond critical point analysis indicates weak hydrogen-bonding interactions. • Nitrosourea shows low binding strength, enabling easy release from Ag6. • Electronic interactions suggest reversible adsorption behavior on Ag6. • Ag6 clusters show promise as sensitive sensors for nitrosourea drugs.
Shams et al. (Sun,) studied this question.