A study on quercetin and 5-fluorouracil drug interaction on graphyne nanosheets and solvent effects — A first-principles study

We report graphyne nanosheet as a carrier for drugs, namely quercetin and 5-fluorouracil to the target cell for the treatment of hepatocellular carcinoma and colorectal carcinoma, which causes major cancer-related death. In the proposed study, ab initio calculations were performed for the investigation of adsorption energy, bandgap, average bandgap changes, and Bader charge transfer; upon physisorption of the quercetin and 5-fluorouracil on graphyne nanosheets. Furthermore, the chemical hardness, electrophilicity, and chemical potential are also explored upon interaction of quercetin and 5-fluorouracil on graphyne sheets. The significant parameters give the insights on the interaction of the quercetin and 5-fluorouracil drugs onto the graphyne, and the preferential interaction sites of these drugs in graphyne are investigated. The findings of the present research work recommend that the graphyne nanosheet can be effectively utilized as a quercetin and 5-fluorouracil drug delivery vehicle.