A molecular study on drug delivery system based on carbon nanotube for the novel norepinephrine prodrug, Droxidopa

The potentialities of single-walled carbon nanotubes as a carrier for Droxidopa have been investigated quantum mechanics calculation in gas phase and molecular dynamic simulation in water phase. Single-walled carbon nanotubes were functionalized as the carboxylated nanotube and then loaded with Droxidopa. The adsorption process was systematically studied using density functional method with wb97xd exchange correlation functional and 6-311G(d) basis set. Our results show efficient drug loading via strong chemisorption process with the adsorption energy of -0.714 eV. Increased dispersibility of single-walled carbon nanotubes and thus improved bioavailability with reduced systemic toxicity could be achieved by Droxidopa loaded on carboxylated single-walled carbon nanotubes. (C) 2019 Elsevier B.V. All rights reserved.