Feasibility of transition metal doped boron nitride fullerene as a nanocarrier of anticancer drugs: An insight from DFT

Globally, cancer is a severe health issue that leads to a substantial number of deaths and has a continuously increasing negative impact on society and the economy. However, conventional drug delivery systems exhibit limited efficacy in targeting specific tissues and pose adverse health hazards. So, it is necessary to develop targeted delivery to mitigate the current challenges. To achieve this, the work investigates the potentiality of transition metals (TMs) Pt and Au-doped B 12 N 12 nanocages as carriers for delivering two anticancer drugs, Floxuridine (C 9 H 11 FN 2 O 5 ) and Carmustine (C 5 H 9 Cl 2 N 3 O 2 ), using the DFT method in the Gaussian 09 program. The study reveals that due to the introduction of TMs, the adsorption energy enhances the adsorption of C 9 H 11 FN 2 O 5 (-3.72 ∼ −4.15 eV) and C 5 H 9 Cl 2 N 3 O 2 (-2.71 ∼ 3.58 eV) than the pristine structure (-3.58 eV and - 2.44 eV, respectively, for C 9 H 11 FN 2 O 5 and C 5 H 9 Cl 2 N 3 O 2 ). The adsorbing distance favorably supports this initial investigation. The IR confirms that all complex structures form naturally in the most stable form, as no imaginary frequency is observed in IR spectroscopy. Moreover, suitable electric and thermodynamic properties confirm the feasibility of Pt and Au-doped B 12 N 12 fullerenes for developing nanocarriers for targeted delivery of C 9 H 11 FN 2 O 5 and C 5 H 9 Cl 2 N 3 O 2 . Finally, considering all combinations of studied structures, B 12 N 11 -Au could be the right selection to develop a nanocarrier for the targeted delivery of C 9 H 11 FN 2 O 5 and C 5 H 9 Cl 2 N 3 O 2 anticancer drugs. • Pt/Au doping significantly enhances the adsorption capacity of B 12 N 12 . • N-replaced TMs systems exhibit better adsorption towards Floxuridine and Carmustine. • Au dopant improves the electric and thermodynamic viability of BN structures than Pt. • B 12 N 11 -Au shows high potential as a nanocarrier for both drugs.