▎ 摘　　要

We studied the capability of pristine, Al-doped, and B(OH)(2)-functionalized graphene nanoflakes for the delivery of the letrozole (LT) anticancer agent using density functional theory calculations. It was shown that the LT/pristine graphene complex includes very weak physical interaction with E (ad) = -2.447 kcal mol(-1), which is too weak to be applied in drug-delivery purposes. So, the graphene nanoflake was doped by an Al atom, and the calculations demonstrated that the LT adsorption energy was increased significantly (E (ad) = -33.571 kcal mol(-1)). However, the LT release study showed that the adsorption energy did not efficiently change upon protonation in an acidic environment (E (ad) = -31.857 kcal mol(-1)). Finally, the LT adsorption was investigated on B(OH)(2)-functionalized graphene. The calculations showed that the adsorption energy was -9.607 kcal mol(-1), which can be attributed to the possible hydrogen bonding between the LT molecule and the B(OH)(2) functional group. The adsorption energy was changed to -1.015 kcal mol(-1) during the protonation process. It can be concluded that the protonation of the LT/B(OH)(2)-functionalized graphene complex in the carcinogenic cells area separates the LT from the nanocarrier. Thus, B(OH)(2)-functionalized graphene nanoflakes can be considered as a promising nanocarrier candidate for LT delivery.