BN-biphenyl nanosheet as a potential drug carrier for 5-Fluorouracil: A DFT investigation

Thus far, numerous pieces of research have been undertaken into developing new drug delivery systems. Within the current piece of research, the BN-biphenyl nanosheet (BN-bNS) was employed as a BN-analog of biphenyl. The DFT estimations were undertaken to explore the interaction between the anti-cancer drug 5-fluorouracil (5FU) and BN-bNS. Moreover, the results demonstrated the chemical reactivity of the complex of 5-FU/ BN-bNS, which demonstrated its suitability for 5-FU bonding with the adsorptive site. Moreover, for the better understanding of the complexes of 5-FU BN-bNS, we performed the noncovalent interaction analysis, and the interaction between 5-FU and BN-bNS was found to be strong. So, BN-bNS can be used a promising nanocarrier for 5FU for drug delivery purposes.