Abstract
Adsorption of 6-Thioguanine (6-TG) drug molecule on poly-9 vinyl carbazole (Poly-NVK) has been calculated using density functional theory (DFT) based atomistix toolkit virtual nanolab. Change in sensitivity measured in terms of density of states (DOS), HOMO-LUMO, and adsorption energy of poly-9 vinyl carbazole has been noticed owing to presence of 6-Thioguanine drug molecule in comparison to the absence of 6-Thioguanine drug molecule. The interaction between poly-9 vinyl carbazole and 6-Thioguanine molecule has been found to be of physisorption mode. It establishes that the poly-9 vinyl carbazole is a good sensing material as a reusable sensor. The negative adsorption energy confirms the process as exothermic, indicative of low operational temperatures. The findings achieved in respect of the change in sensing properties in the presence of drug molecule on the surface of poly-9 vinyl carbazole, confirms the poly-9 vinyl carbazole as an efficient sensing resource for working on the 6-Thioguanine anti-cancer drug molecule.
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