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B(OH)2-functionalized graphene nanoflakes as a promising nanocarrier for letrozole delivery: a density functional theory study

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.