Abstract
In present work, DFT computations have been carried out to assess efficacy of B3O3 monolayer as a carrier to deliver of flutamide drug. Properties of flutamide, B3O3 monolayer carrier, and flutamide-B3O3 monolayer complex have been measured for efficacy determination of B3O3 monolayer as a carrier of anti-cancer drug. Interaction between drug and carriers reveals that adsorption of flutamide on B3O3 monolayer are energetically desirable with Eads between −13.58 and −15.31 kcal/mol in aqueous medium and −15.41 and −26.94 kcal/mol in gaseous medium with a considerable percent of alterations in Eg of preferred monolayer in intended systems. By employing frontier molecular orbital analysis and verification of NBO results, it has been indicated that excitation from HOMO to LUMO concerns charge transfer from flutamide to B3O3. As a result, B3O3 monolayer can be employed as an appropriate carrier for delivery of flutamide drug.
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