The active targeting strategy has emerged as a promising approach to achieve selectivity in nanobiotechnology applications. Peptides are particularly suited as targeting moieties because the multivalent presentation of these small molecules on a nanoparticle provides high avidity for the target. However, to achieve an efficient targeting activity, the presentation of the peptide on the nanostructure has to be supported by an appropriate design. To optimize the targeting to colorectal cancer cells, we have performed a ligand design study of plasmonic nanostructures covered with a cyclic RGD peptide, a known targeting moiety for the α v β 3 integrin. We find that to achieve a good targeting activity, the RGD peptide has to be linked to plasmonic nanostructures through a long PEG chain and a short oligolysine spacer. When the cyclic RGD peptide is directly linked to the PEG chains of the nanostructures, their targeting ability is lost. Molecular dynamics calculations make possible to understand the difference of the peptide organization in two targeted nanosystems, unveiling an effect of the spacer on the orientation of the active component, which very likely positively affects the targeting properties of the investigated plasmonic nanostructures.

The key role of polyethylene glycol is demonstrated.

The aggregation properties of Semaglutide, a lipidated peptide drug agonist of the Glucagon-like peptide 1 receptor recently approved for treatment of diabetes type 2, have been investigated by spectroscopic techniques...

Cell targeting has been considered an important strategy in diagnostic and therapeutic applications. Among different targeting units peptides have emerged for their ability to bind to many different cellular targets,...

For reproducing the behavior of water molecules adsorbed on gold surfaces in terms of density of both bulk and interfacial water and in terms of structuring of water on top of gold atoms, the implementation of a multibody potential is necessary, thus the Stillinger–Weber potential was tested. The goal is using a single nonbonded potential for coarse-grained models, without the usage of explicit charges. In order to modify the angular part of the Stillinger–Weber potential from a single cosine to a piecewise function accounting for multiple equilibrium angles, employed for Au–Au–Au and Au–Au–water triplets, it is necessary to create a version of the simulation package LAMMPS that supports the assignment of multiple favored angles. This novel approach is able to reproduce the data obtained using quantum mechanical calculations and density profiles of both bulk and adsorbed water molecules obtained using classical polarizable force fields.