Computer-aided molecular design of nanocontainers for inclusion and targeted delivery of bioactive compounds

Nanotubes may serve as non-immunogenic containers of biocompounds and vehicles for selective delivery to the cell membrane. These two properties – selective inclusion and transportation – are interconnected and establish the main challenge in nanovehicle design. Molecular dynamics (MD) simulation of systems containing a carbon nanotube, water, a lipid bilayer, and a molecule to be delivered is a way to explore the problem. Absorptive properties of the nanotube were studied using the example of a pentadecapeptide and cholesterol. The uptake of these molecules turned out to be susceptible to details of the nanotube’s interfacial structure and functional groups of the molecules contacting the nanotube. Incorporation of the peptide was found to be a spontaneous process and considered as a model self-assembly of a nanodevice, further referred to as a nanosyringe. For the design of the nanosyringe the steered molecular dynamics (SMD) approach was used. Release of the peptide was performed by expulsing it through the lipid membrane. The conformational state of the peptide was studied in view of chemical stability of the substance under shock action. In principle, styling the nanotube (by adding functional groups or ligands) may achieve the selectivity of the nanotube’s landing area on the cellular membrane and implement it in drug delivery system construction.