Application of molecular dynamics simulation in self-assembled cancer nanomedicine

Abstract

Self-assembled nanomedicine holds great potential in cancer theragnostic. The structures and dynamics of nanomedicine can be affected by a variety of non-covalent interactions, so it is essential to ensure the self-assembly process at atomic level. Molecular dynamics (MD) simulation is a key technology to link microcosm and macroscale. Along with the rapid development of computational power and simulation methods, scientists could simulate the specific process of intermolecular interactions. Thus, some experimental observations could be explained at microscopic level and the nanomedicine synthesis process would have traces to follow. This review not only outlines the concept, basic principle, and the parameter setting of MD simulation, but also highlights the recent progress in MD simulation for self-assembled cancer nanomedicine. In addition, the physicochemical parameters of self-assembly structure and interaction between various assembled molecules under MD simulation are also discussed. Therefore, this review will help advanced and novice researchers to quickly zoom in on fundamental information and gather some thought-provoking ideas to advance this subfield of self-assembled cancer nanomedicine.

Blind Spots in Development of Nanomedicines

“…Nanotechnology exhibits the ability to transform medical science for various benefits especially in pre-programmed drug delivery systems, rapid computing devices mainly integration with AI, 3D printing, and DNA barcoding techniques for real-time health analysis of patient. 3 Despite innumerable advantages, it holds certain shortcomings like blind spots that are required to be addressed for the development of advanced and novel products with regulatory compliance. Therefore, this perspective will aid researchers to quickly identify the principle blind spots in nanomedicine and provide an overview to advance in the field of nanotechnology-based medicinal products.…”

Intelligent nanomaterials for cancer therapy: recent progresses and future possibilities

“…For several types of nanomaterials, especially metal and metal oxide nanostructures, structure-activity relationship models (nano-SARs) have already been extensively constructed to predict toxicological properties [ 158 ]. Computational techniques like molecular dynamics have been proved particularly useful in simulating interactions involving biological components, for example biomaterial self-assembly, protein binding, cellular uptake, and penetration across endothelial barriers [ 159 , 160 ]. Predictive models for highly complicated nanostructures, however, are still much needed, especially for those containing “soft” building blocks such as biopolymers, lipids, peptides and nucleic acids.…”

“…In these years, encouraging progresses have been made in nanomaterial synthesis guided by computational simulation and artificial intelligence. Machine learning techniques have been applied to screen optimal protocols for nanomaterial preparation, while molecular simulation tools have enabled us to predict assembly behaviors of macrobiomolecules [ 159 , 162 ]. These methods can also be used to predict important biomedical properties of new types of nanomaterials with different design and composition [ 159 , 161 , 162 , 178 ].…”

Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells

“…This allows to obtain a targeted therapy with limited side effects related to unwanted delivery of cargos at normal cells. In this context, FA has been successfully conjugated onto the surface of several carriers, either organic, including liposomes, dendrimers, polymeric micelles, and luteic acid/chlorin e6 aggregates, , or inorganic nanoparticles (NPs). , Among them, titanium dioxide (TiO 2 ) NPs are used in the photodynamic therapy of tumors because of their excellent photocatalytic properties. In particular, the generation of reactive oxygen species upon UV–Vis light irradiation of TiO 2 NPs − leads to the oxidation of cell membrane’s lipids and, at the end, to the disruption of the tumor cells.…”