Membranes & Proteins Vs Engineered Nanoparticles: A Computational and Experimental Investigation at the Bio-Nanointerface

Self-assembled monolayer (SAM)-protected inorganic nanoparticles (NPs) are emerging as a promising tool for diagnostic devices and drug delivery systems. Tuning their surfaces properties with mixture of immiscible ligands that... [ view full abstract ]

Self-assembled monolayer (SAM)-protected inorganic nanoparticles (NPs) are emerging as a promising tool for diagnostic devices and drug delivery systems. Tuning their surfaces properties with mixture of immiscible ligands that can self-assemble in specific nanoscale patterned (e.g., striped, patched and Janus) monolayers allows to tailor the functionality of such engineered NPs. A key aspect for the delivery of NPs into cells is their interaction with both biological membranes and proteins. Employing computational techniques, we investigate the effects of the monolayer composition and morphology on the adhesion to lipid bilayer, the first important step for NP internalization. Evidences emerging from the theoretical predictions are discussed in light of experimental data obtained by Surface Plasmon resonance (SPR) on model membranes and by cytometry assays (in vitro) human cell lines. When nanomaterials are exposed to biological fluids, they immediately interact with proteins and other biomolecules to form a dynamic “corona”. Thus, in addition to membrane/cell interaction evaluation, in this contribution, we explore by molecular dynamics and free energy calculations how these NPs interact with common proteins and how the SAM morphology affects the properties of this bio-nanointerface.