Molecular Dynamics Modeling of the Encapsulation and De-encapsulation of the Carmustine Anticancer Drug in the Inner Volume of a Carbon Nanotube

Abstract

This work deals with the design of a nanocontainer that is able to carry hydrolytically labile molecules like carmustine, undergo selective endocytosis by cancer cells, and de-encapsulate its cargo on demand by application of an external magnetic field. The molecular architecture of the nanocontainer does not differ much from the already known and experimentally characterized systems designed for the realization of stimuli-responsive anticancer drugs carriers. It comprises a carbon nanotube (for the encapsulation of drug molecules in its inner volume) and functionalized nanoparticles, which act as caps to the nanotube and are linked with the nanotube tips by linkers containing hydrazone bonds fragments. At acidic pH, the hydrazone bonds hydrolyze, and the nanotube should be uncapped as the nanoparticles are no longer covalently linked with the nanotube. This simple mechanism is, however, not always operational due to the significant role of nonbonded interactions between the nanotube and the nanoparticles...