The Interaction of Pyrazinamide Molecule with B12P12 Nano Cluster: by Computational Approach

After discovery of various nanotubes and nano plats from atoms of three and five groups of table, the novel researches are focused to finding other nano compound such as AlN, AlP, BN and BP nano-cages. The theoretical investigations indicated that these nano cages can be adsorbed various compound such as CO, NO, H2, phenol and drug [1-3]. Following our previous study [4], in the present work we decided to investigate the adsorption behavior of pyrazinamide (PA) drug on the outer surface of B12P12 nano cage at different configurations. At the first step we optimized all configuration with B3LYp/lanl2DZ level of theory. From optimized structures the thermodynamic properties, solvent effects, reduced density gradient (RDG), natural bond orbital (NBO) and partial density of states (PDOS) for all considered configurations are calculated. Inspection of the calculated results reveal that the adsorption of PA drug on the surface of B12P12 is exothermic and favorable in view thermodynamic approach. The NBO, PDOS and RDG results confirm that the adsorption of PA from O head is electrostatic type. On the other hand the electrical and thermodynamic parameters of system alter significantly in presence of the water solvent. The calculated results demonstrate that the B12P12 nano cage can be a good candidate to making adsorbent for PA drug in water solvent.