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This paper implemented the density functional theory (DFT) to evaluate a nano-structured sensor of the metronidazole (ML) drug based on the interaction between pristine B24N24 nanocage and the drug. Chemisorption (adsorption energy = - 13.77 to - 15.11 kcal/mol) and physisorption (= - 1.48 to - 4.97 kcal/mol) were estimated to be potential mechanisms of adsorption. The substantial rise in the electrical conductivity of B24N24 suggested that the nanocage was capable of generating electronic noise in interaction with the drug. In addition, the a
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