In Silico study of adsorption of penicillin antibiotic on the surface of single walled nitride boron nanotubes(SBNNT)

Abstract

ObjectivesThe present study aimed to assess the adsorption of single-walled nitride boron nanotubes (SBNNT) with penicillin Antibiotic agent at the B3LYP/6–31 G (d) theoretical level. Materials and MethodsInitially, the structures of penicillin antibiotic and SBNNT were optimized. Afterward, with the molecular docking method and its ranking algorithm, the configuration of ten complexes with more negative binding energy and steady-state was calculated. Then, for the most stable configuration with SBNNT, IR calculations and molecular orbitals were performed on them. Adsorption energy and thermodynamic parameters were calculated, molecular orbitals, and related parameters showed that the adsorption of penicillin antibiotic on SBNNT is a thermogenic and spontaneous process. This process was performed at 298 K and 1 atm. The Calculations of thermodynamic parameters and molecular orbitals analysis were performed. In addition, some important parameters were assessed, including the adsorption energy, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, chemical hardness, energy gap, and electrophilicity. ResultsAccording to the results, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, of These Interactions were negatives at 298 K and 1 atm. ConclusionsSince according to the obtained results for adsorption of Penicillin on the SBNNT in every 10 complexes obtained were spontaneous at 298 K and 1 atm, also Findings of molecular orbital analysis, indicated that SBNNT could be utilized as a sensing material in the construction of thermal and electrochemical sensors for Penicillin determination.