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

► Pyrazinamide is moderately reactive drug with high electron affinity and least HOMO-LUMO energy. ► Multiple loading of drug complexes onto f-SWNT distorts its structure and electronic properties. ► With functionalization of nanotube sidewalls, Frontier orbital get more localized. ► Binding energies are negative and decreases with increase in functionalization. ► Solvation phenomenon is spontaneous and solubility of complex increases with functionalization.