Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications

We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is predicted in the range of − 26.69 and − 34.27 kcal/mol. The adsorption energy (− 34.27 kcal/mol) between (ZnO)(18) NC and the favipiravir is energetically desirable and more favorable than the other interactions. The size of ZnO NCs and the position of the favipiravir on the ZnO NCs cause a decrease in the energy gap, which makes the charge-transfer process easier. The bonds between O–Zn, N–Zn, and F–Zn atoms exhibit dual covalent and ionic natures. The non-covalent interaction analysis shows that the strongest H-bonds are observed near NH(2) within the favipiravir molecule. Finally, the acquired results show that the interaction of ZnO NCs with the favipiravir anticancer drug can have the potential as drug delivery carriers. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11224-022-02063-2.