Density functional calculations on adsorption of isoniazid antitubercular drug on the single walled carbon nanotube

Carbon nanotube applications in drug delivery schemes require rebundling of its tubes soas to increase its hydrophilicity and solubility, and lower its cytotoxicity. Carbon nanotubesare currently being studied for treatment of diseases like cancer, tuberculosis, etc. Theoreticalstudies on energetic, structural and electronic properties of drug interaction with CNT, e.g.interaction of nanotubes with nimesulide [1], isoniazid [2] and different amino acids [3] havealso been investigated theoretically using different computational methods, which suggest thepossibility for transportation of therapeutics via nanotubes. In this study, we present atheoretical investigation on structural properties and reactivity of anti-tubercular drugmolecule isoniazid. The changes in electronic and structural property of the most reactiveantitubercular drug isoniazid, upon interaction with (6,6) -SWCNT have also been reported.