6 thioguanine sensing using poly pyrrole: DFT study

Abstract

The conducting polymers (CPs) are the important materials due to their large surface area, high thermal stability, good conductivity, easy to shape, process and their properties can be tuned by modifying their structures or processing. Few polymers have emerged as potential candidate for the determination of a few anti-cancer drugs. In the present study, the sensing ability of Poly-pyrrole (poly-py) has been investigated with and without presence of 6 thioguanine (6-TG) anti- cancer drug molecules by using density functional theory based ab-initio approach. The sensitivity has been discussed in terms of the variation in the HOMO-LUMO, density of states, total energy and adsorption energy. The interaction between poly-pyrrole and 6 thioguanine (6-TG) drug molecules is found physisorption type, means the poly-pyrrole is a reusable sensor material. The negative adsorption energy confirms the process as exothermic, guesses for low operational temperature. A remarkable change in the HOMO-LUMO gap due to the presence of 6 thioguanine (6-TG), near the surface of poly-pyrrole, confirms the sensing ability of this polymer for the determination of 6 thioguanine (6-TG) anti-cancer drug.