Investigation of the interaction mechanism of 3-allyl-2-hydantoin anti-cancer on the pristine and functionalized BC

One of the exciting aspects of different nanomaterials in biomedical applications is the delivery of a wide range of anti-cancer drugs to mitigate their negative side effects via precise targeting of the tumor cells. In the present study, the DFT B3LYP/6-31G (d, p) level of theory was used to evaluate the capabilities of raw BC