Adsorption of 2- methyl -N- (𝟐′-aminoethyl)-3-hydroxyl-4- pyridinone onto functionalized single- walled carbon nanotube: A DFT study

Adsorption of 2- methyl -N- (𝟐′-aminoethyl)-3-hydroxyl-4- pyridinone onto functionalized single- walled carbon nanotube: A DFT study

In this work, the interaction of 2- methyl-N-(2′-aminoethyl)-3-hydroxyl-4-pyridinone (MAEHP) drug with (7,0) armchair single-walled carbon nanotube (SWCNT) was investigated on the basis of density functional theory (DFT) at the B3LYP/6-31G(d) level of theory. DFT calculations revealed that the binding energy of SWCNT-MAEHP complex is negative, suggesting thermodynamic favorability for covalent attachment of functional moiety onto nanotube sidewall. The quantum chemical reactivity indices indicated that the reactivity of SWCNT-MAEHP complex increased in comparison to pristine nanotube and MAEHP drug. These results are extremely relevant in order to identify the potential applications of functionalized carbon nanotubes as drug delivery systems.