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 used to describe this atomic samples (protein origami icosahedral nanocage) in drug delivery process of the Atropine for clinical applications. Current MD simulations done in two main phases. Firstly, the equilibrium phase of designed system detected by their initial temperature convergence to 300 K and center of mass them to 2.21 and 1.15 Å. Next, the encapsulating process of designed system done for 100 ns. MD results shown the potential and total energy parameters reached to 7.93 and 12.97 (optimum values) in the final time step of simulations. These results predicted the modeled protein origami icosahedral nanocage-drug systems has appropriate structural stability and can be used for various drug delivery purposes in actual cases.