Computational Study of Diol Camptothecin Drug Delivery Process Using MPEG-1 based Nanosome Structure: Molecular Dynamics Approach

Abstract

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.