Molecular Level in Silico Studies for Oncology. Direct Models Review

The combination of therapy and diagnostics in one process "theranostics" is a trend in a modern medicine, especially in oncology. Such an approach requires development and usage of multifunctional hybrid nanoparticles with a hierarchical structure. Numerical methods and mathematical models play a significant role in the design of the hierarchical nanoparticles and allow looking inside the nanoscale mechanisms of agent-cell interactions. The current position of in silico approach in biomedicine and oncology is discussed. The review of the molecular level in silico studies in oncology, which are using the direct models, is presented

Two-Dimensional Al Hydroxide Interaction with Cancerous Cell Membrane Building Units: Complexed Free Energy and Orientation Analysis

The application of hierarchical nanoparticles based on metal hydroxides in biomedicine, including anticancer therapy and medical imaging, is a rapidly developing field. Low-dimensional aluminum oxyhydroxide nanomaterials (AlOOH-NM) are quite promising base to develop hybrid theranostic nano-agents with core-shell architecture, which is determined by AlOOH-NMs physicochemical properties such as: large specific surface area, pH-dependent charge, amphoteric behavior, high surface density of polar groups capable to form non-covalent bonds, low or null cytotoxicity and biocompatibility. Characterization of the system behavior within interface between NM and plasmatic membrane is crucial for the understanding of nano-agent-cell interaction. In the present work the complex in silico study including the free energy estimation and orientation analysis of phosphatidylcholine (POPC) and phosphatidylethanolamine (POPE) lipids interacting with AlOOH nanosheet was conducted to understand the effect of such nanomaterial on cancerous cell plasmatic membrane

Adsorption of charged protein residues on an inorganic nanosheet: Computer simulation of LDH interaction with ion channel

Quasi-two-dimensional and hybrid nanomaterials based on layered double hydroxides (LDH), cationic clays, layered oxyhydroxides and hydroxides of metals possess large specific surface area and strong electrostatic properties with permanent or pH-dependent electric charge. Such nanomaterials may impact cellular electrostatics, changing the ion balance, pH and membrane potential. Selective ion adsorption/exchange may alter the transmembrane electrochemical gradient, disrupting potential-dependent cellular processes. Cellular proteins as a rule have charged residues which can be effectively adsorbed on the surface of layered hydroxide based nanomaterials. The aim of this study is to attempt to shed some light on the possibility and mechanisms of protein “adhesion” an LDH nanosheet and to propose a new direction in anticancer medicine, based on physical impact and strong electrostatics. An unbiased molecular dynamics simulation was performed and the combined process free energy estimation (COPFEE) approach was used