Molecular dynamics simulation of the atropine drug encapsulation inside protein origami icosahedral nanocages in physiological environment

Atomic nanocages are innovative nanostructures with significant potential in drug delivery systems. Their unique properties enable effective encapsulation and controlled release of therapeutic agents, making them a focal point in modern biomedical applications. Here, we used molecular dynamics (MD) approach to describe these atomic samples in drug delivery process of the target drug for clinical applications. The various atomic systems in our simulations consist of 8ED3 (S1) and 8XB8 (S2) nanocages and atropine drug. The MD simulations done in two main phases. Firstly, the equilibrium phase of designed system detected by their initial temperature convergence to 300 K. After equilibrium phase detection, the center of mass distance between nanocage and drugs was 2.30 Å and 1.19 Å in S1 and S2 systems, respectively. Next, the encapsulating process of designed samples done for 100 ns. MD results shown the potential and total energy parameters reached to 7.93 kcal/mol and 12.97 kcal/molin S1 and S2 samples (respectively) in the final step of simulations. These results predicted the modeled protein origami icosahedral nanocage-drug nanostructures have appropriate thermodynamics stability. So, the 8ED3 and 8XB8 based nanocages can be used for atropine drug encapsulation process.