Article
Oncology
Sandra Del Bino, Shosuke Ito, Juliette Sok, Kazumasa Wakamatsu
Summary: Human skin contains two distinct components: eumelanin and pheomelanin. Eumelanin consists of DHI and DHICA, while pheomelanin consists of BT and BZ. Specific degradation products can be used to quantitatively analyze these melanin monomer units. The ratio of DHI to DHICA is constant regardless of the degree of pigmentation, and the high content of DHICA may provide an antioxidant property to the epidermal melanin.
PIGMENT CELL & MELANOMA RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
F. O. Carvalho, G. J. Piropo, A. F. Lima, M. V. Lalic
Summary: The structural, electronic and optical properties of the YVO4:Eu3+ compound have been investigated using first-principles calculations. The influence of Eu on these properties has been analyzed. Different U values have been tested to obtain the best agreement with experimental optical absorption spectra. The calculated spectrum displays a rich structure and is highly anisotropic, with dominant absorption along the tetragonal c-axis.
Article
Chemistry, Multidisciplinary
Xueqing Wang, Lilia Kinziabulatova, Marco Bortoli, Anju Manickoth, Marisa A. Barilla, Haiyan Huang, Lluis Blancafort, Bern Kohler, Jean-Philip Lumb
Summary: Melanins are biopolymers produced from phenols and catechols that provide various functions such as photoprotection, pigmentation, and redox activity. The chemical structures of melanins remain unknown, hindering the design of synthetic materials with specific properties. However, the stabilization of indole-5,6-quinone (IQ) derivatives has allowed the exploration of eumelanin's unique electronic and optical properties, which can contribute to the development of melanin-inspired materials.
Article
Biochemistry & Molecular Biology
Sepideh Soltani, Shahin Sowlati-Hashjin, Conrard Giresse Tetsassi Feugmo, Mikko Karttunen
Summary: The study focused on the self-assembly of DHICA-eumelanin in aqueous solutions, revealing that charged protomolecules favor solubility while uncharged protomolecules tend to aggregate.
Article
Biochemistry & Molecular Biology
Rita Argenziano, Maria Laura Alfieri, Noemi Gallucci, Gerardino D'Errico, Lucia Panzella, Alessandra Napolitano
Summary: The search for new synthetic melanin-related pigments with antioxidant and photoprotective properties is important for dermo-cosmetic purposes. In this study, a melanin derived from 5,6-dihydroxyindole-2-carboxylic acid (DHICA) was synthesized and found to have similar structural properties to DHICA melanin. The synthesized pigment demonstrated stronger UV-visible absorption and improved solubility compared to DHICA melanin. Furthermore, the pigment exhibited marked antioxidant properties and enhanced inhibitory action against lipid peroxidation. These findings suggest that the melanin derived from DHICA has potential as a functional ingredient in dermo-cosmetic formulations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Optics
Abdelhafid Najim, Omar Bajjou, Mustapha Boulghallat, Mohammed Khenfouch, Khalid Rahmani, Younes Chrafih
Summary: This article investigates the influence of porphyrin on the crystallinity, electronic structure, and optical properties of graphene oxide using DFT. Theoretical calculation shows that porphyrin substitution leads to significant distortion in the GO sheet and decreases the bandgap. Substitution also affects the absorption coefficient, decreasing it in the UV domain and increasing it in the visible range. The substitution of porphyrin chain on the GO sheet improves the power conversion efficiency of solar cells.
Article
Chemistry, Physical
Mohamed Yahya
Summary: The influence of the electron donor group strength on the Z and E isomerization properties of hemithiondigo molecules was investigated, with Z isomer of molecule 3a showing higher chemical reactivity, reaction rate, and nonlinear optical response, indicating its potential as an HTI switch.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Applied
Razieh Hosseini, Tayebeh Movlarooy, Adeleh Vatankhahan
Summary: This study investigates the electronic and structural characteristics of armchair and zigzag single-walled AlN nanotubes using density functional theory. Various properties such as bond length, buckling separation, tube length, band extrema, Fermi energy, strain energy, and bandgap are studied in relation to tube diameter. The results show that larger-diameter nanotubes are more stable, indicating that armchair AlNNTs are more stable than zigzag types. It is found that there is a correlation between bandgap and buckling, with smaller bandgaps leading to higher buckling and increasing buckling separation with decreasing tube diameter. The 2p-orbitals of Al and N atoms play a significant role in the band extrema. All AlNNTs are semiconductors, with zigzag and armchair types having direct and indirect bandgaps, respectively. The bandgap increases with increasing nanotube diameter for both types. These findings can be valuable for future experiments on optoelectronic devices.
MODERN PHYSICS LETTERS B
(2023)
Article
Materials Science, Multidisciplinary
Nikos Aravantinos-Zafiris, Alexandros G. Chronis, Mihail M. Sigalas
Summary: In this study, the structural and optical properties of magnesium monochalcogenide nanoparticles were numerically examined using Density Functional Theory and Time Dependent Density Functional Theory. The research revealed the existence of stable structures over a wide range of morphologies, leading to the exploration of exotic nanoparticles for potential technological applications like gas storage.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Houssam Eddine Hailouf, L. Gacem, A. Gueddim, K. O. Obodo, B. Bouhafs
Summary: First principles density functional theory calculations were used to determine the structural, electronic, elastic, and optical properties of the disodium zinc diphosphate compound Na2ZnP2O7, confirming it as a wide gap semiconductor. Significant contributions from the Zn atom to the electronic properties of the compound make it capable of absorbing or emitting UV light.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Vo Van On, Huynh Thi Phuong Thuy, Hoang Van Ngoc, Nguyen Thanh Tung, Duy Khanh Nguyen
Summary: The structural and electronic properties of halogen-functionalized armchair germanene nano-ribbons (AGeNR) were studied using density functional theory. It was found that these structures exhibit good stability, and the bandgap of the germanene nano-ribbons can be varied by halogen functionalization. The electronic properties of AGeNR are better enhanced compared to zigzag germanene nanoribbons (ZGeNR), making them potential 1D materials for various electronic applications.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Fangyuan Li, Fay Fathdal, Gufran Abd, Jameel Mohammed Ameen Sulaiman, Safaa Mustafa Hameed, Sarah Salah Jalal, Usama S. Altimari, Israa Alhan, Ibrahim H. Alkersan, Ali H. Alsalamy, Elham Tazikeh-Lemeski, Andrew Ng Kay Lup
Summary: This study investigates the adsorption characteristics and electronic structure of thiocyanate anion (SCN-) on the Si12C12 surface using density functional theory calculations. The results show that the covalent interaction of SCN- through the nitrogen head is stronger than that through the sulfur head. The adsorption on the silicon-carbon atom is weaker compared to the adsorption on the Si-Si atom.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Physical
Qing Yang Li, Yan Fei Hu, Song Guo Xi, Yuan Yuan Li, Hang Yang, Yu Quan Yuan, Jie Yang, Meng Chun Li
Summary: This paper systematically investigates the structure evolution and charge distribution of small-sized magnesium clusters doped with barium atoms, revealing a highly stable Ba2Mg8 cluster as the most stable one among the studied clusters.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
A. Vijay, G. Thamizharasan, R. D. Eithiraj
Summary: First-principles calculations were performed on anti-fluorite type cubic V2Se compound using WIEN2k to study its structural, electronic, and magnetic properties. The material was found to be more stable in the ferromagnetic state and exhibited metallic behavior.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Physics, Applied
Geoffrey Tse
Summary: In this study, we used ab initio density functional theory (DFT) calculations with a hybrid Heyd-Scuseria-Ernzerhof 2003 (HSE03) functional and semi-local general gradient approximation (GGA) scheme to explore the structural, electronic, optical, mechanical, and vibrational properties of hexagonal Di-Tellurium-Tungsten (Te2W). The band structure and electron orbitals from the partial density of states (PDOS) were analyzed to understand the structural and electronic properties. Additionally, our reflectivity data from optical spectra explained the potential applications of Te2W in mechanical engineering, such as lubricant oils, and the refractive index results suggested its suitability for optical displays. Finally, we demonstrated the physical and mechanical stability of Te2W through DFT-calculated elastic coefficients, mechanical moduli, and phonon data, highlighting the superiority of our non-local hybrid functional over traditional semi-local exchange-correlation functional in accurately predicting the band structure and bandgap energy E-g.
MODERN PHYSICS LETTERS B
(2023)
Article
Agriculture, Multidisciplinary
Lucia Panzella, Alessandra Napolitano
Summary: This article provides an overview of the structural features, accessible sources, methods of analysis, and functional properties of condensed tannins (CT), highlighting the opportunities offered by these natural phenolic compounds for the rational design of multifunctional and sustainable food packaging materials.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Chemistry, Organic
Maria L. Alfieri, Alice Cariola, Lucia Panzella, Alessandra Napolitano, Marco d'Ischia, Luca Valgimigli, Orlando Crescenzi
Summary: This study provides evidence for the addition mechanism of thiol compounds to quinones and discovers an anomalous 1,6-type regiochemistry compared to the usual 1,4-nucleophilic addition. These findings would prompt a revision of the commonly accepted mechanisms for thiol-quinone conjugation and stimulate further research in this field.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Sara Viggiano, Lucia Panzella, Maria Reichenbach, Joachim Hans, Alessandra Napolitano
Summary: Immediate pigment darkening, the rapid onset of melanin pigmentation resulting from oxidation, can lead to irregular pigmentation and dark spots. Phenolic cosmetic ingredients (CIs) such as paradol-6 and phenylethyl resorcinol can decrease the oxidation and melanin formation of 5,6-dihydroxyindole (DHI) and 5,6-dihydroxyindole-2-carboxylic acid (DHICA). CIs also show photoprotective effects in model systems, reducing peroxidation and generation of reactive oxygen species. These findings have potential implications for the development of skincare formulations to improve skin spots and counteract aging processes associated with sun exposure.
Article
Nanoscience & Nanotechnology
Maria L. Alfieri, Giacomo Riccucci, Sara Ferraris, Andrea Cochis, Alessandro C. Scalia, Lia Rimondini, Lucia Panzella, Silvia Spriano, Alessandra Napolitano
Summary: In this study, organic thin films based on caffeic acid (CA) were successfully deposited on polished and chemically pre-treated Ti6Al4V alloys by exploiting hexamethylenediamine (HMDA) as a crosslinking agent. The surface pre-treatment of the titanium substrate influenced the exposed groups on the coatings. These findings open up new possibilities for the development of innovative titanium surfaces with thin coatings from naturally occurring phenols for bone contact implants.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Biochemistry & Molecular Biology
Rita Argenziano, Maria Laura Alfieri, Noemi Gallucci, Gerardino D'Errico, Lucia Panzella, Alessandra Napolitano
Summary: The search for new synthetic melanin-related pigments with antioxidant and photoprotective properties is important for dermo-cosmetic purposes. In this study, a melanin derived from 5,6-dihydroxyindole-2-carboxylic acid (DHICA) was synthesized and found to have similar structural properties to DHICA melanin. The synthesized pigment demonstrated stronger UV-visible absorption and improved solubility compared to DHICA melanin. Furthermore, the pigment exhibited marked antioxidant properties and enhanced inhibitory action against lipid peroxidation. These findings suggest that the melanin derived from DHICA has potential as a functional ingredient in dermo-cosmetic formulations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Polymer Science
Seyedeh Fatemeh Mirpoor, Iolanda Corrado, Rocco Di Girolamo, Giovanni Dal Poggetto, Lucia Panzella, Elisabetta Borselleca, Cinzia Pezzella, C. Valeria L. Giosafatto
Summary: Biodegradable active packaging materials are important for food preservation and reducing plastic waste. In this study, bioactive films composed of citrus pectin and coffee grounds extracts were developed. By coating the pectin with polyhydroxyalkanoates (PHA), a multilayer film with improved properties was created. This new material could extend food shelf-life and enhance product health credentials.
Article
Chemistry, Multidisciplinary
Martina Salzano de Luna, Greta Vetrone, Sara Viggiano, Lucia Panzella, Angela Marotta, Giovanni Filippone, Veronica Ambrogi
Summary: Polyphenols are valuable natural compounds with unique biological activities, and their extraction from waste biomasses is of great interest. This study compared three techniques (maceration, ultrasound-assisted extraction, and microwave-assisted extraction) for extracting phenolic compounds from dry pine needles. The extraction time was evaluated for its impact on total phenolic compounds and condensed tannins, and a life cycle assessment was conducted to quantify the environmental impacts. Maceration was the leastimpact method, followed by ultrasound-assisted extraction, which was much faster. Energy intensity, particularly electricity consumption, was found to have the greatest environmental impact. Short processing time is crucial, as the energy burdens of prolonged extraction processes nullify the environmental advantages. The choice of greener solvents also needs to be carefully considered, as extraction yield has a greater impact than raw material greenness.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Anna Mariano, Ines Fasolino, Nikita Bhupesh Dinger, Claudia Latte Bovio, Irene Bonadies, Alessandro Pezzella, Luigi Ambrosio, Maria Grazia Raucci, Francesca Santoro
Summary: During neural system development, neurons respond to cues found in the brain's environment, and these cues have been used in neural tissue engineering to create scaffolds that can guide neuronal behavior. Anisotropic aligned fibers, mimicking natural fiber structures, have proven effective in promoting cell alignment and neuronal differentiation. Melanins, including eumelanin, possess beneficial properties and have been used as coatings. Aligned poly(lactic acid) fibers coated with eumelanin promote cell alignment, morphology, and maturation of neuroblastoma cells.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Biochemistry & Molecular Biology
Carmela Spagnuolo, Federica Moccia, Idolo Tedesco, Eva Adabbo, Lucia Panzella, Gian Luigi Russo, Alessandra Napolitano
Summary: The extract obtained from the waste of fermented strawberry distillate production exhibited high antioxidant and antiproliferative properties, mainly attributed to the presence of ellagic acid and p-coumaric acid. It showed strong antiproliferative effects on human cancer cell lines, especially on HL-60 cells, through rapid apoptosis induction. The extract also exhibited antioxidant activity and modulation of cellular oxidative stress and signaling pathways.
Article
Nanoscience & Nanotechnology
Brigida Silvestri, Paolo Armanetti, Giulio Pota, Giuseppe Vitiello, Alessandro Pezzella, Luca Menichetti, Vincenzo Giannini, Giuseppina Luciani
Summary: Photoacoustics is an increasingly recognized biomolecular imaging technique due to its non-invasiveness, deep penetration, high spatial resolution, and excellent endogenous contrast. Recent research has shown that a self-structured biocompatible nanoprobe, consisting of ternary hybrid nanoparticles with a silver core and a melanin component embedded into a silica matrix, exhibits excellent photoacoustic response. The interaction between eumelanin and silver is found to play an important role in the in situ-generated metal-organic interface. By systematically varying the metal/melanin component, the stability and intensity of the photoacoustic response can be tuned for various biomedical and theranostic applications.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Biochemistry & Molecular Biology
Maria Laura Alfieri, Lucia Panzella
Summary: 1,4-Benzothiazines are the main building blocks of pheomelanin pigments. Their chromophoric properties are closely related to the phototoxicity of these pigments, contributing to the high incidence of melanoma and other skin cancers in red-haired individuals. However, the unique characteristics of the 1,4-benzothiazine chromophore can be functionally utilized in various sectors. This perspective provides an overview of the recent applications of 1,4-benzothiazine chromophore in pH sensing, filter permeability control, smart packaging, electrochromic device fabrication, bioimaging, photocatalysis, and HPLC detection systems, as well as recently developed synthetic approaches to the 1,4-benzothiazine scaffold, highlighting the underexplored multifunctional opportunities offered by this class of compounds.
Article
Engineering, Chemical
Giulia Mugnaini, Massimo Bonini, Luigi Gentile, Olimpia Panza, Matteo Alessandro Del Nobile, Amalia Conte, Rodolfo Esposito, Gerardino D'Errico, Federica Moccia, Lucia Panzella
Summary: This study utilized grape extract to produce edible biopolymeric films with antioxidant and antimicrobial properties. The multi-layered design of the films allowed for tuning of food preservation performance, offering new perspectives in the reuse of grape pomace extracts.
JOURNAL OF FOOD ENGINEERING
(2024)
