Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study
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In this study, we propose new armchair single-walled nanotubes (SWNTs) for stable adsorption, increasing drug delivery performance and decreasing side effects of pro-carbazine (Pro-CB) anti-cancer in the framework of B3LYP/6-31 g*/Lanl2DZ level of theory. Indeed, doping gallium (Ga) metal in SWNTs is naturally followed by changing of geometry, increasing dipole moment, and creating one site with high reactivity in order to better adsorption of the drug molecule. Chemical reactivity descriptors show that SWNTs and Pro-CB have electrophile and nucleophile roles in interaction, respectively. More importantly, high local and dual softness in Ga-doped SWNTs indicate improvement of drug adsorption. Parallel and perpendicular complexes result from their interaction in the N and the O sites. Negative values of binding energy (Ebind) show that composed complexes are energetically stable especially in the O site in comparison with the N site. On the other hand, more negative value of the Ebind in SWCNTs shows that these nanotubes are more effective for drug adsorption than their boron nitride counterparts.
KeywordsPro-carbazine anti-cancer Chemical reactivity descriptors Drug delivery Density of state Natural bond orbital
In this work, Dr. Fazlolah Eshghi always has helpful hints, a lot of tips and suggestions for our work.
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