Nanosomes are nano-scale vesicles of spherical shape that can be created from different self-assembled nanosize components. In current research, we introduced Macrophage-Expressed Gene (MPEG-1) protein based nanosome performance in diol camptothecin (CPT(OH)2) drug delivery process in aqueous environment for the first time. The molecular dynamics (MD) method used for this purpose. Technically, our simulations done in two phases. In the first phase, defined samples equilibrated at initial condition (T0 = 300 K and P0 = 1 bar). Then, drug delivery performance of equilibrated samples reported by various parameter calculations such as drug release ratio, root mean square displacement, charge density, and Zeta function. Computational outputs predicted atomic stability of samples in defined condition. This performance conducted from kinetic and potential energy convergence in equilibrium phase. Also, drug delivery process detected after 0.12 ns in aqueous environment. Numerically, drug delivery ratio reached to 64% at standard condition. From this output, we concluded MPEG-1 based nanosome can be used in actual cases for drug delivery process in clinical applications.

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.

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