Аннотация:The problem of nanomanipulations in application to biomedical issues presents appears to be not so solvable so far. The specificity of living organisms and physical restrictions complicate it to a huge extent.
The present work deals with modeling aspects of nanovehicle design so far. The main object of the investigation is a nanosyringe which acts like cell-penetrating influenza virus hemagglutinin. To study how it works out a molecular dynamics simulation of a complex system, imitating a nanovehicle based on a carbon nanotube, is carried out. The system comprises a hydrated lipid bilayer, a nanotube soldered at one end, and certain molecule to be pushed through the membrane. A constant force in normal direction to membrane is applied to a molecule (in this case pentadecanierous polyalanine but it may be almost any molecule of therapeutic use) located in the channel of the nanotube adjoining a lipid bilayer at right angle. Under the action of the force the oligopeptide gets into the membrane. This construction can be considered as a delivery vehicle which drives the peptide to the membrane surface. Tuning the nanotube (by adding of functional groups) one may achieve the selectivity of nanotube's landing area on the cellular membrane. The pressure expulsing the peptide could arise as a result of the chemical reaction which makes the reaction mixture volume increase in the soldered nanotube. The chemical agents start reaction under the action of certain signal (for instance, a flash of light), and during the time in the order of a nanosecond the peptide finds oneself inside a cell. Different regimes of penetrations are considered in the reported simulation which is only a first step on the way to construction of such a nanomachine. If future experiments in a collaborating AFM laboratory prove investigated properties of such a construction, the nanosyringe will stand in good stead for medical applications.