In this work, the ability of B12N12 fullerene-like nanoclusters as a drug carrier for isoniazid anti-tuberculosis drug has been studied by DFT methods. Binding energies in both gas and water phases are reported. The formed bonds between B12N12-FLN and Iso drug are studied and computed using QMAIM method. NPA is computed to obtain the total charges transferred in the B12N12-FLN-Iso drug complexes, NPA obtained values suggested that the cluster may oxidize the coordinated of Iso drug. The charge-transfer energy values are also computed and confirmed that the charges were transferred from the non-bonding lone-pair (n) of N and O atoms orbitals to the σ* orbitals of B and N atoms of B12N12-FLN. Also, the adsorption of Iso drug on BN nanoparticles surface (different sizes and shapes) and BN nanotubes was studied by Monte Carlo simulation. We found that increasing the BN size did not affect significantly on the adsorption energies of Iso drug for all various BN nanoparticles shapes. All adsorption energies obtained by MC calculations are negative values which revealed that the adsorption of the Iso drug molecule on BN surfaces is exothermic, spontaneous and energetically favourable. Also, the stability of B12N12-FLN-Iso drug complex in water explicitly was studied by MD simulations. MD simulation confirmed that iso-B12N12-FLN complexes are stable in the presence of water molecules. So, finally, we deduced that B12N12 fullerene-like nanoclusters can be acted as a drug carrier for isoniazid anti-tuberculosis drug. Communicated by Ramaswamy H. Sarma.
Keywords: B12N12 fullerene–like nanoclusters; DFT: isoniazid drug; MC and MD simulations; nanocarriers.