Mahsa Moumivand - Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University,Tehran, Iran
Fereshteh Naderi - Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University,Tehran, Iran
Omid Moradi - Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University,Tehran, Iran

Background and Objective: Tuberculosis is known as one of the most important infectious diseases inthe current century with the emergence of drug-resistant strains of Mycobacterium tuberculosis. Thisissue is because of the great ability of this bacterium to cause acute and chronic infections in therespiratory system and other body organs (especially in patients with immune system defects), highcontagiousness, and their unique drug resistance mechanisms. Due to the side effects of common drugs inthe treatment of tuberculosis (such as pyrazinamide), the controlled release of drugs using nanocarriers,especially fullerenes, has attracted much attention from researchers. In order to obtain drug deliverysystem in the current research, the density functional theory was used to investigate the effect and degreeof reactivity of the C۱۲B۶N۶ nanostructure with the drug has been investigated.Methods: In this research, the structural optimizations and energy calculations were performed at first byusing the B۳LYP function and the valence-splitting series basis ۶-۳۱G(d). After preparing the models andcreating the input files, the structures under study were optimized. Then, in order to investigate the natureof their interaction, some calculations such as frequency, NBO, UV were performed. Also, electroncharge density, HOMO, LUMO, chemical potential, chemical hardness, enthalpy, Gibbs free energy andelectronic energy of drug molecules, before and after being placed next to nano fullerene, wereinvestigated.Results: In the present study, the adsorption energy of the pyrazinamide molecule on the C۱۲B۶N۶achieved about -۵۲.۳ kcal/mol. This result shows some drug structures optimized by the method used inthis study could have better chemical adsorption and physicochemical properties than untargeted drugs.Conclusion: According to the results obtained from the adsorption energy of PA molecule on theC۱۲B۶N۶ surface, significant chemical adsorption was observed. Therefore, C۱۲B۶N۶ can be one of theideal pharmaceutical adsorbents for pyrazinamide.

Density functional theory, Drug delivery system, Fullerene nanomaterials, Optimization