Detection of bendamustine anti-cancer drug via AlN and Si-doped C nanocone and nanosheet sensors by DFT

Bendamustine or Treanda? is used as an anti-cancer drug, especially in treatment of hematologic malignancies. In view of the immense importance of drug/sensor issues, here we report adsorption behavior of this drug in presence of six nanosensors including aluminum nitride (AlN), carbon, and Si-doped carbon nanocones and nanosheets, at B3LYP/6-31G* level of theory. Electrical conductivity of these nanoadsorbents is probed against that of bendamustine for assessing their abilities of drug sensing with possible implications in drug delivery. The adsorption energy (E_ad), doping energy (E_dop), HOMO energy (E_H), LUMO energy (E_L), HOMO-LUMO band gap (E_g), change of band gaps in percent (%?E_g), change of natural bond orbital (NBO) charges (?Q), conduction electron population (N), and density of state (DOS) plots are calculated. More E_ad, ?Q, and N values imply more interaction between bendamustine and nanosensor which lead to a strong recognition of the drug. The interaction of AlN nanosheet and bendamustine shows the highest E_ad, %?E_g, and ?Q (??28.8 kcal/mol, ??33.6%, and 0.4 e, respectively) which make AlN nanosheet as the most promising among our scrutinized nanosensors. A negative E_dop indicates an exothermic doping process, where Si atom improves the electronic sensitivity of C nanocone and nanosheet. All calculated E_ad and %?E_g turn out as negative values which reveal that electrical conductivity of our scrutinized nanostructures are increased upon adsorbing process which makes them efficient sensors for bendamustine.

Graphical abstract