Furthermore, it was observed that Zn6O6 showed a more stabilising interaction energy than ZnS in the ground and excited states (Table ) for all molecular targets. In Table , it is observed that only the Zn6O6 compounds (ground and excited states) interacted with hydrogenbond at the receptors active site, indicating that the presence of oxygen atoms in the chemical structure makes this interaction fundamental for stabilisation. Conversly, the ZnS compounds did not form hydrogen-bonds, although they performed other intermolecular interactions which are important in stabilising the ligands in the receptors' active sites, such as hydrophobic and electrostatic interactions. In general, Table show the best docking results in terms of the intermolecular interaction energy, indicating that the Zn6O6 compounds in the excited state were more stable at the active sites of the molecular targets. As discussed previously, only Zn6O6 compounds performed hydrogen-bond interactions with receptors. These interactions are shown in Figure , in which the compounds performed interact with the residues Thr165, Ser121, Val120, Asn46, Ala96, Tyr119, Asn142, Cys145 and Ser144. Based on these results, it can be suggested that Zn6S6 and Zn6O6 compounds are important candidates for targeting these organisms. Also, the ADMET analysis was performed in order to elucidate the toxicity of ZnS and Zn6O6. The ADMET results obtained in this study demonstrate that Zn6O6 (LD50 = 3.425 mol/kg) and ZnS (LD50 = 3.628 mol/kg) have similar toxicities as their values of LD50 are close. However, Zn6O6 had a slightly smaller value, indicating that this compound could interact more with molecular targets. This trend was confirmed by the more stabilising interaction energies of Zn6O6, as determined from the docking calculations. According to these values, the oxygen of Zn6O6 has a more negative partial charge, which can favour interactions within the binding sites of the molecular targets. This could explain the stronger interactions for Zn6O6 compounds.