Thermodynamic Study Related to Antibiotic Attached to B5N5C8H18 nano Structure as a Nano Drug Carrier

Abstract

Density functional theory calculations were carried out to study the effects of binding penicillin and cefalexin to B₅N₅C₈H₁₈ nano structure. Binding energies, enthalpy, free Gibbs energy and entropy were calculated. Results from binding energies indicate that it is possible thermodynamically to covalently bind penicillin and cefalexin to B₅N₅C₈H₁₈ nano structure. The thermodynamic results show that the binding B₅N₅C₈H₁₈ nano structure to penicillin is easier than to cefalexin. The values of the HOMO, LUMO and HOMO-LUMO gap, for B₅N₅C₈H₁₈ nano structure, penicillin, cefalexin, B₅N₅C₈H₁₈/piniciline and B₅N₅C₈H₁₈/cefalexin were calculated. The value of HOMO-LUMO gap of B₅N₅C₈H₁₈ (0.15887) was decrease by attach to penicillin or cefalexin.