Investigation of the anticancer, antibacterial, and anti-inflammatory activity of (R)-(−)-carvone and (S)-(+)-carvone essential oils on Ag13, Ag13-, and Ag13+ silver nanoclusters: A computational study

[Display omitted] •Adsorption of carvone molecules on Ag13- and Ag13+ nanoclusters were stable.•Adsorption of carvone molecules onto Ag13- and Ag13+ nanoclusters increased the polarity of the complexes.•The UV–Vis analysis showed the red-shifted absorption of [silver-nanocluster] complexes. New chemical drugs have challenges like adverse side effects and drug release. Essential oils have applications in drug production but face limitations like solubility and instability. On the other hands, silver nanoparticles have a crucial role in the medical field. They find applications in wound dressings, medical equipment, and implant coatings. Their outstanding antimicrobial properties make them highly effective against a wide range of microorganisms. Therefore, in this study, the potential of silver nanoclusters as drug delivery vehicles was closely examined using density functional theory (DFT) computational methods. Specifically, the Ag13, Ag13-, and Ag13+ nanoclusters were considered as nano-carriers for the (5R)-(−)-carvone and (5S)-(+)-carvone molecules in the gas, water, and ethanol phases. The interaction between carvone molecules and silver nanoclusters was analyzed using DFT, quantum theory of atoms in molecules (QTAIM), the electron localization function (ELF), localized orbital locator (LOL), and density of states (DOS) methods. The results showed that the adsorption of carvone on cationic and anionic silver nanoclusters is stable, with negative adsorption energy, while adsorption on neutral nanoclusters is unstable. Weak non-covalent interactions were found between carvone and cationic/anionic nanoclusters in solvent phases, facilitating drug delivery. Adsorption on Ag13- and Ag13+ increased the polarity of the complexes, allowing solubility in polar solvents suitable for biological applications. The UV–Vis analysis showed the red-shifted absorption of [silver-nanocluster] complexes can be used for online detection of carvone compounds. Vibrational frequency calculations indicated the [silver-carvone] complexes are structurally stable, with changes in frequencies due to carvone adsorption, useful for complex identification. The molecular docking results indicated that [silver-carvone] complexes are more suitable for target receptor interactions compared to carvone alone. Consequently, the [silver-carvone] complexes exhibited suitable anti-inflammatory, anticancer, and antimicrobial activities. Notably, the anticancer activity was greater than antibact