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Article ; Online: A Spectroscopic and Molecular Dynamics Study on the Aggregation Properties of a Lipopeptide Analogue of Liraglutide, a Therapeutic Peptide against Diabetes Type 2.

Giannetti, Micaela / Palleschi, Antonio / Ricciardi, Beatrice / Venanzi, Mariano

2023 Volume 28, Issue 22

Abstract: The pharmacokinetics of peptide drugs are strongly affected by their aggregation properties and the morphology of the nanostructures they form in their native state as well as in their therapeutic formulation. In this contribution, we analyze the ... ...

Abstract	The pharmacokinetics of peptide drugs are strongly affected by their aggregation properties and the morphology of the nanostructures they form in their native state as well as in their therapeutic formulation. In this contribution, we analyze the aggregation properties of a Liraglutide analogue (LG18), a leading drug against diabetes type 2. LG18 is a lipopeptide characterized by the functionalization of a lysine residue (K26) with an 18C lipid chain. To this end, spectroscopic experiments, dynamic light scattering measurements, and molecular dynamics simulations were carried out, following the evolution of the aggregation process from the small LG18 clusters formed at sub-micromolar concentrations to the mesoscopic aggregates formed by aged micromolar solutions. The critical aggregation concentration of LG18 in water (pH = 8) was found to amount to 4.3 μM, as assessed by the pyrene fluorescence assay. MD simulations showed that the LG18 nanostructures are formed by tetramer building blocks that, at longer times, self-assemble to form micrometric supramolecular architectures.
MeSH term(s)	Humans ; Aged ; Molecular Dynamics Simulation ; Lipopeptides/pharmacology ; Liraglutide/pharmacology ; Spectrometry, Fluorescence ; Diabetes Mellitus, Type 2/drug therapy
Chemical Substances	Lipopeptides ; Liraglutide (839I73S42A)
Language	English
Publishing date	2023-11-11
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules28227536
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Article ; Online: Investigation into the Influence of the Process Parameters on the Stability of a Poly(Vinyl)-Alcohol-Based Coating System.

Canale, Viviana Claudia / Paleari, Lorenzo / Bragaglia, Mario / Petrella, Greta / Severini, Leonardo / Nanni, Francesca / Mazzuca, Claudia / Palleschi, Antonio

Molecules (Basel, Switzerland)

2024 Volume 29, Issue 2

Abstract: Most tablets put on the market are coated with polymers soluble in water. The Opadry II 85 series from Colorcon Inc., is a family of PVA-based products marketed since the 1990s. Despite numerous publications on the properties of PVA, to date, limited ... ...

Abstract	Most tablets put on the market are coated with polymers soluble in water. The Opadry II 85 series from Colorcon Inc., is a family of PVA-based products marketed since the 1990s. Despite numerous publications on the properties of PVA, to date, limited work has been undertaken to determine the physico-chemical parameters (i.e., UV light, high temperature, and relative humidity) that could affect the performance of PVA-based coatings. To this end, we performed artificial ageing processes on samples made of Opadry Orange II or of some selected components of this coating and analysed them by means of a multidisciplinary approach, using, for example, FTIR, NMR, rheology, and DMTA measurements. In this way, we analysed the influence of the critical components of the Opadry Orange II formula, such as titanium dioxide and aluminium hydroxide, on the coating characteristics under ageing conditions.
Language	English
Publishing date	2024-01-12
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules29020386
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Article ; Online: SERS nanostructures with engineered active peptides against an immune checkpoint protein.

Gobbo, Marina / Caligiuri, Isabella / Giannetti, Micaela / Litti, Lucio / Mazzuca, Claudia / Rizzolio, Flavio / Palleschi, Antonio / Meneghetti, Moreno

Nanoscale

2024 Volume 16, Issue 10, Page(s) 5206–5214

Abstract: The immune checkpoint programmed death ligand 1 (PD-L1) protein is expressed by tumor cells and it suppresses the killer activity of ... ...

Abstract	The immune checkpoint programmed death ligand 1 (PD-L1) protein is expressed by tumor cells and it suppresses the killer activity of CD8
MeSH term(s)	Humans ; Female ; Immune Checkpoint Proteins ; B7-H1 Antigen ; Programmed Cell Death 1 Receptor ; Peptides/chemistry ; Adenocarcinoma ; Breast Neoplasms ; Nanostructures
Chemical Substances	Immune Checkpoint Proteins ; B7-H1 Antigen ; Programmed Cell Death 1 Receptor ; Peptides
Language	English
Publishing date	2024-03-07
Publishing country	England
Document type	Journal Article
ZDB-ID	2515664-0
ISSN	2040-3372 ; 2040-3364
ISSN (online)	2040-3372
ISSN	2040-3364
DOI	10.1039/d4nr00172a
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Article ; Online: Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger-Weber Potential.

Ripani, Giorgio / Flachmüller, Alexander / Peter, Christine / Palleschi, Antonio

ACS omega

2020 Volume 5, Issue 48, Page(s) 31055–31059

Abstract: 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 ...

Abstract	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.
Language	English
Publishing date	2020-11-25
Publishing country	United States
Document type	Journal Article
ISSN	2470-1343
ISSN (online)	2470-1343
DOI	10.1021/acsomega.0c04071
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Article ; Online: Protection against proteolysis of a targeting peptide on gold nanostructures.

Biscaglia, Francesca / Caligiuri, Isabella / Rizzolio, Flavio / Ripani, Giorgio / Palleschi, Antonio / Meneghetti, Moreno / Gobbo, Marina

Nanoscale

2021 Volume 13, Issue 23, Page(s) 10544–10554

Abstract: 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, their scarce immunogenicity and the ... ...

Abstract	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, their scarce immunogenicity and the possibility of introducing multiple copies on nanosystems, providing high avidity for the target. However, their sensitivity to proteases strongly limits their applications in vivo. Here, we show that when presented on the surface of nanostructures, peptide stability to proteolysis is strongly improved without reducing the targeting activity. We prepared plasmonic nanostructures functionalized with a dodecapeptide (GE11) which targets EGFR, a protein overexpressed on different types of tumors. Two types of nanosystems were prepared in which the targeting unit was either directly linked to gold nanoparticles or through a PEG chain, resulting in a different peptide density on the surface of nanostructures. The peptide was rapidly degraded in 20% human serum or in the presence of isolated serine proteases, whereas no significant proteolytic fragments were detected during incubation of the nanosystems and after 24 h digestion, the nanostructures maintained their targeting activity and selectivity on colon cancer cells. Molecular dynamic calculations of the interaction of the nanostructure with chymotrypsin suggest that the formation of the enzyme-peptide complex, the first step in the mechanism of peptide hydrolysis, is highly unlikely because of the constraint imposed by the link of the peptide to the nanoparticle. These results support the utilization of peptides as active targeting units in nanomedicine.
MeSH term(s)	Gold ; Humans ; Metal Nanoparticles ; Nanostructures ; Peptides ; Proteolysis
Chemical Substances	Peptides ; Gold (7440-57-5)
Language	English
Publishing date	2021-06-08
Publishing country	England
Document type	Journal Article
ZDB-ID	2515664-0
ISSN	2040-3372 ; 2040-3364
ISSN (online)	2040-3372
ISSN	2040-3364
DOI	10.1039/d0nr04631k
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Article ; Online: Aggregation propensity of therapeutic fibrin-homing pentapeptides: insights from experiments and molecular dynamics simulations.

Zanuy, David / Puiggalí-Jou, Anna / Conflitti, Paolo / Bocchinfuso, Gianfranco / Palleschi, Antonio / Alemán, Carlos

Soft matter

2020 Volume 16, Issue 44, Page(s) 10169–10179

Abstract: CREKA (Cys-Arg-Glu-Lys-Ala) and its engineered analogue CRMeEKA, in which Glu has been replaced by N-methyl-Glu to provide resistance against proteolysis, are emerging pentapeptides that were specifically designed to bind fibrin-fibronectin complexes ... ...

Abstract	CREKA (Cys-Arg-Glu-Lys-Ala) and its engineered analogue CRMeEKA, in which Glu has been replaced by N-methyl-Glu to provide resistance against proteolysis, are emerging pentapeptides that were specifically designed to bind fibrin-fibronectin complexes accumulated in the walls of tumour vessels. However, many of the intrinsic properties of CREKA and CRMeEKA, which are probably responsible for their different behaviour when combined with other materials (such as polymers) for diagnosis and therapeutics, remain unknown yet. The intrinsic tendency of these pentapeptides to form aggregates has been analysed by combining experimental techniques and atomistic Molecular Dynamics (MD) simulations. Dynamic light scattering assays show the formation of nanoaggregates that increase in size with the peptide concentration, even though aggregation occurs sooner for CRMeEKA, independently of the peptide concentration. FTIR and circular dichroism spectroscopy studies suggest that aggregated pentapeptides do not adopt any secondary structure. Atomistic MD trajectories show that CREKA aggregates faster and forms bigger molecular clusters than CRMeEKA. This behaviour has been explained by stability of the conformations adopted by un-associated peptide strands. While CREKA molecules organize by forming intramolecular backbone - side chain hydrogen bonds, CRMeEKA peptides display main chain - main chain hydrogen bonds closing very stable γ- or β-turns. Besides, energetic analyses reveal that CRMeEKA strands are better solvated in water than CREKA ones, independent of whether they are assembled or un-associated.
MeSH term(s)	Fibrin ; Hydrogen Bonding ; Molecular Dynamics Simulation ; Peptides ; Protein Structure, Secondary
Chemical Substances	Peptides ; Fibrin (9001-31-4)
Language	English
Publishing date	2020-10-24
Publishing country	England
Document type	Journal Article
ZDB-ID	2191476-X
ISSN	1744-6848 ; 1744-683X
ISSN (online)	1744-6848
ISSN	1744-683X
DOI	10.1039/d0sm00930j
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Article ; Online: Ultrasound-Stimulated PVA Microbubbles as a Green and Handy Tool for the Cleaning of Cellulose-Based Materials.

Severini, Leonardo / D'Andrea, Alessia / Redi, Martina / Dabagov, Sultan B / Guglielmotti, Valeria / Hampai, Dariush / Micheli, Laura / Cancelliere, Rocco / Domenici, Fabio / Mazzuca, Claudia / Paradossi, Gaio / Palleschi, Antonio

Gels (Basel, Switzerland)

2023 Volume 9, Issue 7

Abstract: One of the main issues in the cultural heritage field of restoration chemistry is the identification of greener and more effective methods for the wet cleaning of paper artefacts, which serve as witnesses to human history and custodians of cultural ... ...

Abstract	One of the main issues in the cultural heritage field of restoration chemistry is the identification of greener and more effective methods for the wet cleaning of paper artefacts, which serve as witnesses to human history and custodians of cultural values. In this context, we propose a biocompatible method to perform wet cleaning on paper based on the use of 1 MHz ultrasound in combination with water-dispersed polyvinyl alcohol microbubbles (PVAMBs), followed by dabbing with PVA-based hydrogel. This method can be applied to both old and new papers. FTIR spectroscopy, X-ray diffraction, HPLC analysis, pH measurements and tensile tests were performed on paper samples, to assess the efficacy of the cleaning system. According to the results, ultrasound-activated PVAMB application allows for an efficient interaction with rough and porous cellulose paper profiles, promoting the removal of cellulose degradation byproducts, while the following hydrogel dabbing treatment guarantees the removal of cleaning materials residues. Moreover, the results also pointed out that after the treatment no thermal or mechanical damages had affected the paper. In conclusion, the readability of these kinds of artifacts can be improved without causing an alteration of their structural properties, while mitigating the risk of ink diffusion.
Language	English
Publishing date	2023-06-23
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2813982-3
ISSN	2310-2861 ; 2310-2861
ISSN (online)	2310-2861
ISSN	2310-2861
DOI	10.3390/gels9070509
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Article ; Online: From nanoaggregates to mesoscale ribbons: the multistep self-organization of amphiphilic peptides.

Messina, Grazia M L / Mazzuca, Claudia / Dettin, Monica / Zamuner, Annj / Di Napoli, Benedetta / Ripani, Giorgio / Marletta, Giovanni / Palleschi, Antonio

Nanoscale advances

2021 Volume 3, Issue 12, Page(s) 3605–3614

Abstract: This paper reports atomic force microscopy results and molecular dynamics simulations of the striking differences of long-term self-organization structures of negatively charged ( ... ...

Abstract	This paper reports atomic force microscopy results and molecular dynamics simulations of the striking differences of long-term self-organization structures of negatively charged (AcA
Language	English
Publishing date	2021-04-27
Publishing country	England
Document type	Journal Article
ISSN	2516-0230
ISSN (online)	2516-0230
DOI	10.1039/d1na00216c
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Article: Polyvinyl alcohol based hydrogels as new tunable materials for application in the cultural heritage field

Mazzuca, Claudia / Severini, Leonardo / Domenici, Fabio / Toumia, Yosra / Mazzotta, Francesca / Micheli, Laura / Titubante, Mattia / Di Napoli, Benedetta / Paradossi, Gaio / Palleschi, Antonio

Colloids and surfaces. 2020 Apr., v. 188

2020

Abstract: Hydrogel-based cleaning of paper artworks is an increasingly widespread process in the cultural heritage field. However, the search for tuned (compatible, highly retentive and not perishable) hydrogels is a challenging open question. In this paper, a ... ...

Abstract	Hydrogel-based cleaning of paper artworks is an increasingly widespread process in the cultural heritage field. However, the search for tuned (compatible, highly retentive and not perishable) hydrogels is a challenging open question. In this paper, a complete characterization of chemical hydrogels based on polyvinyl alcohol (PVA) crosslinked with telechelic PVA and their remarkable performances as gels for cleaning paper artworks are reported. The rheological properties, porosity, water content of these gels were determined and analyzed as a function of the components concentration during synthesis. Due mechanical and retentive properties, the reported gels are optimum candidates for paper cleaning applications. The efficacy of these PVA-based gels has been demonstrated applying them on the surface of the sheets of several paper artworks, and characterizing the samples before and after the cleaning process by means of a multidisciplinary approach involving spectroscopic and chromatographic tests.
Keywords	chromatography ; cleaning ; crosslinking ; cultural heritage ; hydrogels ; paper ; polyvinyl alcohol ; porosity ; rheological properties ; spectroscopy ; water content
Language	English
Dates of publication	2020-04
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	1500523-9
ISSN	1873-4367 ; 0927-7765
ISSN (online)	1873-4367
ISSN	0927-7765
DOI	10.1016/j.colsurfb.2020.110777
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Orienting proteins by nanostructured surfaces: evidence of a curvature-driven geometrical resonance.

Messina, Grazia M L / Bocchinfuso, Gianfranco / Giamblanco, Nicoletta / Mazzuca, Claudia / Palleschi, Antonio / Marletta, Giovanni

Nanoscale

2018 Volume 10, Issue 16, Page(s) 7544–7555

Abstract: Experimental and theoretical reports have shown that nanostructured surfaces have a dramatic effect on the amount of protein adsorbed and the conformational state and, in turn, on the performances of the related devices in tissue engineering strategies. ... ...

Abstract	Experimental and theoretical reports have shown that nanostructured surfaces have a dramatic effect on the amount of protein adsorbed and the conformational state and, in turn, on the performances of the related devices in tissue engineering strategies. Here we report an innovative method to prepare silica-based nanostructured surfaces with a reproducible, well-defined local curvature, consisting of ordered hexagonally packed arrays of curved hemispheres, from nanoparticles of different diameters (respectively 147 nm, 235 nm and 403 nm). The nanostructured surfaces have been made chemically homogeneous by partially embedding silica nanoparticles in poly(hydroxymethylsiloxane) films, further modified by means of UV-O3 treatments. This paper has been focused on the experimental and theoretical study of laminin, taken as a model protein, to study the nanocurvature effects on the protein configuration at nanostructured surfaces. A simple model, based on the interplay of electrostatic interactions between the charged terminal domains of laminin and the nanocurved charged surfaces, closely reproduces the experimental findings. In particular, the model suggests that nanocurvature drives the orientation of rigid proteins by means of a "geometrical resonance" effect, involving the matching of dimensions, charge distribution and spatial arrangement of both adsorbed molecules and adsorbent nanostructures. Overall, the results pave the way to unravel the nanostructured surface effects on the intra- and inter-molecular organization processes of proteins.
MeSH term(s)	Adsorption ; Laminin/analysis ; Nanostructures ; Proteins/analysis ; Silicon Dioxide ; Surface Properties
Chemical Substances	Laminin ; Proteins ; Silicon Dioxide (7631-86-9)
Language	English
Publishing date	2018-05-01
Publishing country	England
Document type	Journal Article
ZDB-ID	2515664-0
ISSN	2040-3372 ; 2040-3364
ISSN (online)	2040-3372
ISSN	2040-3364
DOI	10.1039/c8nr00037a
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