Adsorption of chloroquine and hydroxychloroquine as potential drugs for SARS-CoV-2 infection on BC3nanosheets: a DFT study

ABSTRACT

The adsorption of chloroquine (CQ) and hydroxychloroquine (HCQ) on BC3nanosheets was evaluated and compared in gas and water media. The most desired complexes were obtained when the drug is parallel to the BC3surface, with an adsorption energy of −1.69 and −1.77 eV for CQ/bare and CQ/hydrogenated BC3complexes, respectively. The corresponding adsorption energies for HCQ/bare and HCQ/hydrogenated BC3nanosheets are −1.78 and −1.99 eV, respectively. It was found that the BC3nanosheets could be a suitable carrier of CQ and HCQ drugs, considering the amount of adsorption energy in the gas phase and water environment. The hydrogenated BC3nanosheet is a more prominent nanocarrier for CQ and HCQ than the bare BC3monolayer.