Computational Study of RNA-based Buckyballs Performance in Drug Delivery Process: Molecular Dynamics Approach

Abstract

Abstract The drug delivery is the process of administering a pharmaceutical compound to achieve a therapeutic effect in humans/animals. In current computational research, the Molecular Dynamic Simulation (MD) method implemented to describe the RNA-based buckyballs performance in drug delivery process of Atropine molecules (as target drug). Current MD simulations done in two main steps. Firstly, temperature and potential energy convergence shows physical stability of modeled RNA- buckyballs in aqueous environment. These parameters converged to 300 K and 20.15 kcal/mol at standard condition, respectively. Furthermore, drug delivery process detected in RNA-based samples after 5.22 ns. Numerically, the drug release ratio converged to 81.18% which this numeric output shows promising performance of designed RNA-based buckyballs as drug deliverer system. Structurally, Atropine molecules diffused symmetrically inside simulation box. This atomic evolution of defined compounds arises from the symmetrical release of the target drug via drug deliverer sample. So, described performance of RNA-based buckyballs shows these modeled nanostructures can be used in actual applications for various treatment procedures.