studying the adsorption of penicillin (g) antibiotic on the surface of carbon nanotubes by molecular docking

Background: this research intended to evaluate the adsorption of single-walled carbon nanotubes (scnt) with penicillin (g) antibiotic agent at the b3lyp/6-31g (d) theoretical level. methods: first, we optimized penicillin (g) antibiotic and scnt structures using the gaussian program. next, ten complexes with negative binding energy and steady-state than other cases were calculated using the molecular docking method and its ranking algorithm. then, graphene was used to perform molecular orbitals calculations for the most stable configurations. finally, binding energy and thermodynamic parameters were calculated at 298 k and 1 atm. results: according to the findings, the adsorption of penicillin (g) antibiotic on the surface of carbon nanotubes was an exothermic, spontaneous process. conclusions: this study indicated the ability of scnt, as a sensing material, to construct thermal and electrochemical sensors for penicillin (g) determination.