Computational Study of Diol Camptothecin Drug Delivery Process Using Mpeg-1-Based Nanosome Structure: Molecular Dynamics Approach Publisher



Bahreini M¹ ; Ghaffari A² Show Affiliations
Source: Journal of Biomolecular Structure and Dynamics Published:2025

Abstract

In recent years, the drug delivery process has become important for effective treatments of various diseases. However, drug carrier design is a complex procedure and many of designed structures do not perform well. Nanostructures are promising systems for effective drug delivery process. Between nanostructures, nanosomes are effective vesicles of spherical shape that can be created from different self-assembled nanosize components. It is expected the appropriate design of nanosome-based samples, introduced a suitable drug carrier for clinical applications. 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 implemented for this purpose by using dreiding force field. Our MD simulations were performed two main 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 was reported. Computational outputs predicted atomic stability of samples in standard condition. This performance is conducted from kinetic and potential energies convergence in equilibrium phase. Also, drug delivery process was detected after 0.12 ns in aqueous environment. Numerically, drug delivery ratio reached to 66%. Furthermore, zeta potential converged to −2.20 mV after 100 ns. From these outputs, we concluded MPEG-1-based nanosome can be used in actual cases for drug delivery in clinical applications. © 2025 Informa UK Limited, trading as Taylor & Francis Group.