title: Cell Penetrating Peptide Adsorption on Magnetite and Silica Surfaces: A Computational Investigation.
abstract: Magnetic nanoparticles (MNPs) represent one of the most promising materials as they can act as a versatile platform in the field of bionanotechnology for enhanced imaging, diagnosis, and treatment of various diseases. Silica is the most common compound for preparing coated iron oxide NPs since it improves colloidal stability and the binding affinity for various organic molecules. Biomolecules such as cell penetrating peptides (CPPs) might be employed to decorate MNPs, combining their promising physicochemical properties with a cell penetrating ability. In this work, a computational investigation on adsorption of Antennapedia homeodomain-derived penetrating peptide (pAntp) on silica and magnetite (MAG) surfaces is presented. By employing umbrella sampling molecular dynamics, we provided a quantitative estimation of the pAntp-surface adsorption free energy to highlight the influence of surface hydroxylation state on the adsorption mechanism. The interaction between peptide and surface has shown to be mainly driven by electrostatics. In case of MAG surface, also an important contribution of van der Waals (VdW) attraction was observed. Our data suggest that a competitive mechanism between MNPs and cell membrane might partially inhibit the CPP to carry out its membrane penetrating function.
authors.affiliation: †Department of Innovative Technologies, University for Applied Sciences of Southern Switzerland (SUPSI), Centro Galleria 2, Manno CH-6928, Switzerland.|‡Department of Health Sciences, Università degli Studi del Piemonte Orientale "A. Avogadro", via Paolo Solaroli 17, Novara IT-28100, Italy.
authors.forename: Gianvito
authors.initials: G
authors.lastname: Grasso
authors.affiliation: †Department of Innovative Technologies, University for Applied Sciences of Southern Switzerland (SUPSI), Centro Galleria 2, Manno CH-6928, Switzerland.
authors.forename: Marco A
authors.initials: MA
authors.lastname: Deriu
authors.affiliation: ‡Department of Health Sciences, Università degli Studi del Piemonte Orientale "A. Avogadro", via Paolo Solaroli 17, Novara IT-28100, Italy.
authors.forename: Maria
authors.initials: M
authors.lastname: Prat
authors.affiliation: ‡Department of Health Sciences, Università degli Studi del Piemonte Orientale "A. Avogadro", via Paolo Solaroli 17, Novara IT-28100, Italy.
authors.forename: Lia
authors.initials: L
authors.lastname: Rimondini
authors.affiliation: §Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, Torino IT-10129, Italy.
authors.forename: Enrica
authors.initials: E
authors.lastname: Vernè
authors.affiliation: ‡Department of Health Sciences, Università degli Studi del Piemonte Orientale "A. Avogadro", via Paolo Solaroli 17, Novara IT-28100, Italy.
authors.forename: Antonia
authors.initials: A
authors.lastname: Follenzi
authors.affiliation: †Department of Innovative Technologies, University for Applied Sciences of Southern Switzerland (SUPSI), Centro Galleria 2, Manno CH-6928, Switzerland.
authors.forename: Andrea
authors.initials: A
authors.lastname: Danani
mesh_terms: D000327:Adsorption; D000595:Amino Acid Sequence; D051943:Antennapedia Homeodomain Protein / Q000737:chemistry*; D057846:Cell-Penetrating Peptides / Q000737:chemistry*; D058185:Magnetite Nanoparticles / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D012822:Silicon Dioxide / Q000737:chemistry
chemical_list: D051943:Antennapedia Homeodomain Protein; D057846:Cell-Penetrating Peptides; D058185:Magnetite Nanoparticles; D012822:Silicon Dioxide