A density functional theory-based analysis of the structural, topological and electronic properties of Gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube

Abstract

The stability of gemcitabine anticancer drug on the functionalized (8,0) zigzag carbon nanotube as a drug delivery vehicle is studied within the formalism of the density functional theory calculations to understand the role of the pyrrolidine functional group in binding the adsorbed molecule to the drug delivery system as well as improving water solubility. The binding energies, natural bond orbital calculations, and the quantum theory of atoms in molecules results are obtained to provide more evidences related to the intermolecular interaction between gemcitabine drug and the functionalized nanotube. The negative binding energy corresponds to favorable binding of gemcitabine drug to the functionalized nanotube and presence of the active sites available for hydrogen bond formation facilitates better drug binding to the nanotube sidewall. The results presented in this article indicate that pyrrolidine functionalized carbon nanotube seems to be a novel material for drug delivery applications.