Theoretical study on pyrazinamide adsorption onto covalently functionalized (5,5) metallic single-walled carbon nanotube

The structural properties and reactivities of three antitubercular drugs namely isoniazid, pyrazinamide and 2-methylheptylisonicotinate (MHI) in gas phase have been studied using density functional theory (DFT). Global parameters for pyrazinamide, isoniazid, and MHI suggest pyrazinamide to be a quite reactive drug. Based on these findings, covalent interaction of pyrazinamide onto f-SWNT is investigated and its binding energies, quantum molecular descriptors and solvation energies are computed. Binding energies are found to be negative and decrease with increasing functionalization implying thermodynamic stability towards covalent attachment of drug molecules onto f-SWNT.