Article
Multidisciplinary Sciences
Mezna Saleh Altowyan, Saied M. Soliman, Dhuha Al-Wahaib, Assem Barakat, Ali Eldissouky Ali, Hemmat A. Elbadawy
Summary: A new Ag(I)-azine complex was synthesized and characterized, showing antimicrobial, antioxidant, and cytotoxic activities. The presence of azine molecules in the complex affects its biological actions.
Article
Chemistry, Applied
Karolina Gutmanska, Piotr Szweda, Marek Daszkiewicz, Tomasz Mazur, Konrad Szacilowski, Anna Ciborska, Anna Dolega
Summary: The structure, thermal stability, conductive properties, and antimicrobial activity of silver(I) complexes with nitrile ligands were investigated in this study. Four compounds were isolated and characterized, including one molecular complex, two 1-D coordination polymers, and one 3-D coordination polymer. The nitrile complexes displayed good antimicrobial properties and exhibited unusual electrical properties in thin-layer devices. The low thermal stability of the complexes was attributed to the nitrite and nitrate counterions.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Paulo Victor P. dos Santos, Camila M. Ribeiro, Fernando R. Pavan, Pedro P. Corbi, Fernando R. G. Bergamini, Marcos A. Carvalho, Kaique A. D'Oliveria, Alexandre Cuin
Summary: This study describes the synthesis, characterization, and antitubercular assays of N-acylhydrazones derivatives and their corresponding silver(I) complexes. The compounds were characterized using various analytical techniques, and displayed promising activities against M. tuberculosis, including multidrug-resistant clinical strains. The cytotoxic activity assays revealed high selectivity indexes for all compounds over MRC-5 cells.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Karolina Stryjska, Izabela Korona-Glowniak, Lilianna Checinska, Joachim Kusz, Justyn Ochocki
Summary: The synthesis of two novel silver(I) complexes of miconazole with new counter ions was conducted, showing significant antimicrobial activity against Gram-positive bacteria and yeasts, surpassing silver sulfadiazine and silver salts. The complex containing the nitrate counter ion exhibited the highest antimicrobial activity, while all silver(I) complexes of miconazole demonstrated better inhibition of yeast growth compared to silver sulfadiazine, silver salts, and miconazole. Additionally, the synthesized complexes showed good or moderate activity against Gram-negative bacteria when compared to the free ligand.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Khodayar Gholivand, Mohammad Faraghi, Samaneh K. Tizhoush, Sara Ahmadi, Mostafa Yousefian, Fahimeh Mohammadpanah, S. Mark Roe
Summary: Two new Ag(i) complexes were synthesized and fully characterized. One of the complexes showed stronger antibacterial and anticancer activity. The crystal structure and intermolecular interactions of the complexes were studied, and the mechanism of cell death induced by the complexes was evaluated through apoptosis and other experiments.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Koichiro Masada, Shuhei Kusumoto, Kyoko Nozaki
Summary: This article discusses the structure and reactivity of novel Ag(I) complexes with tridentate phosphabenzene ligands. An equilibrium between the dimer and the monomer was observed for the lambda 3-phosphabenzene Ag(I) complex in the solution state. The lambda 3-phosphabenzene Ag(I) complex can be oxidized by PhI(OAc)2 to afford lambda 5-phosphabenzene species while maintaining coordination to the metal center. The photochemical properties of the Ag(I) complexes were also investigated, and the emission of the lambda 3-phosphabenzene Ag(I) complex showed solvatochromic behavior.
Article
Chemistry, Applied
Aisha A. Al-abbasi, Mohamed Ibrahim Mohamed Tahir, Safa Faris Kayed, Mohammad B. Kassim
Summary: A series of oxovanadium (IV) complexes were synthesized and characterized. The crystal structure of [Tp*VOL3] was determined, showing good oxidation properties. The complexes exhibited moderate antimicrobial activity and showed cytotoxicity against human hepatocellular carcinoma cells (HepG2).
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Abrar Ul Hassan, Sajjad Hussain Sumrra, Muhammad Imran, Zahid Hussain Chohan
Summary: In this study, a new synthetic design of sulfonamide entangled Schiffbase ligands and their metal complexes have been reported. The ligands and complexes were characterized using spectroscopic and analytical approaches, and their chemical structures and properties were validated. The results show that these compounds exhibit antimicrobial activities and may have multifunctional properties such as anti-Alzheimer's disease, microbial resistance, antioxidant potentials, and inhibition of HIV protease and alpha-amylase.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Inorganic & Nuclear
Awal Noor, Adnan Shahzad, Ezzat Khan, Muhammad Nawaz Tahir, Gul Shahzada Khan, Amin Ur Rashid, Muhammad Said
Summary: Three polynuclear heteroleptic complexes were synthesized and characterized by single crystal X-ray diffraction, with one being trinuclear, one binuclear, and one hexanuclear in structure. These complexes showed moderate potential in free radical scavenging activity against DPPH.
Article
Chemistry, Inorganic & Nuclear
Manuel Vaz, Alberto Gobbo, M. Trinidad Martin, Praxedes Sanchez, Eleuterio Alvarez, Riccardo Peloso
Summary: Two sterically demanding tertiary phosphines, PiPr2Xyl and PtBu2Xyl, have been used to synthesize a series of dinuclear complexes. These compounds have been characterized by NMR spectroscopy and X-ray diffraction analyses. Different molecular symmetries and bonding lengths were observed in the halido-bridged compounds, and the cationic complex showed C2-like symmetry.
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Inorganic & Nuclear
Simran Chaudhary, Dariusz Kedziera, Liliana Dobrzanska
Summary: In this study, a new flexible dipodal ligand 1,3-bis[(imidazol-2-yl) thiomethyl]benzene was used to form a series of Ag(I) complexes with different coordination geometries. The presence of an amine group in the ligand facilitated the formation of hydrogen bonds.
Article
Crystallography
Mezna Saleh Altowyan, Mostafa A. El-Naggar, Morsy A. M. Abu-Youssef, Saied M. Soliman, Matti Haukka, Assem Barakat, Ahmed M. A. Badr
Summary: A novel Ag(I) citrate complex with ethyl-3-quinolate (Et3qu) was synthesized and characterized. The complex exhibited broad-spectrum antimicrobial activity against A. fumigatus and demonstrated potent anticancer activity against breast and lung cancer cell lines.
Article
Chemistry, Inorganic & Nuclear
Zahra Akbari, Morteza Montazerozohori, Shiva Joohari, Payam Hayati, Nicola Micale, Mariateresa Cristani, Giuseppe Bruno, Jonathan M. White
Summary: A bidentate Schiff base ligand and two new mono and binuclear cadmium(II) complexes were synthesized and characterized. The structures of the cadmium(II) complexes were determined using single crystal X-ray analysis. The compounds showed good antimicrobial and antioxidant activities.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Applied
Saira Nayab, Shah Faisal, Waliullah Khan, Muhammad Ateeq, Sher Wali Khan, Eunhee Kim, Hyosun Lee
Summary: Cu (II), Zn (II), and Cd (II) complexes, [DEP(M)X-2], with a pyridine-derived Schiff-base ligand DEP, were synthesized. The complexes exhibited distorted square pyramidal and trigonal bipyramidal geometries. The DEP complexes showed superior antibacterial, fungicidal, and leishmanicidal inhibition potential compared to the free ligand. Additionally, the complexes exhibited high cytotoxicity against breast and colon carcinoma cells. The docking study confirmed the excellent inhibitory profile of [DEP (Cd)Br-2]. Overall, these complexes have the potential to be used in the development of new metal-derived candidates for the treatment of infectious diseases.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Jurgita Matuliene, Gediminas Zvinys, Vytautas Petrauskas, Agne Kvietkauskaite, Audrius Zaksauskas, Kirill Shubin, Asta Zubriene, Lina Baranauskiene, Lina Kacenauskaite, Sergei Kopanchuk, Santa Veiksina, Vaida Paketuryte-Latve, Joana Smirnoviene, Vaida Juozapaitiene, Aurelija Mickeviciute, Vilma Michailoviene, Jelena Jachno, Dovile Stravinskiene, Aiste Sliziene, Agne Petrosiute, Holger M. Becker, Justina Kazokaite-Adomaitiene, Ala Yaromina, Edita Capkauskaite, Ago Rinken, Virginija Dudutiene, Ludwig J. Dubois, Daumantas Matulis
Summary: This study designed a series of high affinity and high selectivity fluorescein-labeled compounds targeting CAIX for visualization and quantification of CAIX expression in cancer cells. The competitive binding model was used to determine the dissociation constants of common CA inhibitors for CAIX in cancer cells.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Medicinal
Macarena Eugui, Valeria Lucero, Hugo do Carmo, Mauricio Cabrera, Guillermo Moyna
Summary: In this study, a series of novel natural product-like compounds were synthesized using a diversity-oriented synthetic strategy, and their biological activities were evaluated. Six of these compounds showed micromolar range activities against three human tumor cell lines, with no predicted cytotoxicity against human nontumor cells.
ARCHIV DER PHARMAZIE
(2023)
Article
Chemistry, Inorganic & Nuclear
Mariano Soba, Gonzalo Scalese, Federico Casuriaga, Nicolas Perez, Nicolas Veiga, Gustavo A. Echeverria, Oscar E. Piro, Ricardo Faccio, Leticia Perez-Diaz, Gilles Gasser, Ignacio Machado, Dinorah Gambino
Summary: In this study, multifunctional Re(I) tricarbonyl compounds were designed as potential antichagasic drugs. These compounds showed activity against T. cruzi and demonstrated good selectivity towards the parasite compared to mammalian cells. The mechanism of action and physicochemical properties of these compounds were also investigated, showing promising potential for further drug development.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Caio Vinicius de Lima, Julian Juan, Ricardo Faccio, Estela A. Gonzalez, Carolina Pistonesi, Marcelo F. Pistonesi, Julio S. Reboucas
Summary: Nanoscale zero-valent iron/reduced graphene oxide composites show good adsorption performance for arsenic, with the best adsorption effect under acidic conditions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Mariano Romero, Fernando Pignanelli, Dominique Mombru, Ricardo Faccio, Alvaro W. Mombru
Summary: This study reports the growth of graphene-like ZnO structures and nanostructures under ambient conditions for the first time, using zinc dimethoxide hydrolysis-condensation on a gold-coated surface. The systems can be monitored using surface-enhanced Raman spectroscopy (SERS) and other complementary techniques. Computational simulations were performed to support the experimental data. The preparation and monitoring of these structures using more accessible techniques are crucial for advancing their performance in energy, sensing, and catalysis applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Polymer Science
Dominique Mombru, Mariano Romero, Ricardo Faccio, Alvaro. W. Mombru
Summary: In this study, a new method for the preparation of P3HT:TiO2 quantum dot hybrid materials was proposed through water vapor flow-assisted sol-gel growth. The structural, optical, and electrical properties were characterized, and first-principles calculations were performed to evaluate their potential as donor-acceptor systems for polymer and hybrid solar cells. The results showed that the concentration of TiO2 quantum dots affected the formation of amorphous regions and aspect ratio modifications of the P3HT polymer. Raman spectra confirmed the formation of charge carriers in P3HT, and impedance spectroscopy studies indicated that the best composition for optimizing bulk electronic conductivity was P3HT:TiO2 with a 50:50 weight ratio. Our DFT calculations revealed important contributions of thiophene carbon atoms states in the conduction band at the Fermi level and demonstrated that the P3HT:TiO2 junction acted as a good donor-acceptor system. These findings not only provide a novel methodology for preparing P3HT:TiO2 quantum dot hybrid materials, but also offer insights for the rational design of polymer and hybrid solar cells.
Article
Pharmacology & Pharmacy
Maria Lina Formica, Hamoudi Ghassan Awde Alfonso, Alejandro Javier Paredes, Maria Elisa Melian, Nahuel Matias Camacho, Ricardo Faccio, Luis Ignacio Tartara, Santiago Daniel Palma
Summary: Triamcinolone acetonide nanocrystals (TA-NC) were obtained to improve ocular corticosteroid therapy. Self-dispersible TA-NC with a average particle size of 257 +/- 30 nm and a zeta potential of -25 +/- 3 mV were prepared by bead milling technique and spray-drying. In vivo evaluation in an ocular model showed that self-dispersible TA-NC alleviated the inflammatory response in rabbit eyes. Self-dispersible TA-NC are a promising approach for ocular disorders.
Article
Chemistry, Physical
Carla Yelpo, Sofia Favre, Daniel Ariosa, Ricardo Faccio
Summary: The effect of strain on the vibrational and electronic properties of YBa2Cu3O7 compound was studied using ab initio calculations. Two structural models, a bulk model and a surface model, were employed to investigate the phonon spectra under varying levels of c axis strain. The most significant changes were observed in the vibrational properties, particularly in the surface model. Raman spectra simulations allowed for the quantification of the Raman shift ratio and its analysis in terms of bond overlap population and phonon mass reduction, revealing tendencies in the fine features of the band structure in both models.
ELECTRONIC STRUCTURE
(2023)
Article
Materials Science, Multidisciplinary
Herman Heffner, Jorge M. Marchetti, Ricardo Faccio, Ignacio Lopez-Corral
Summary: In this study, the electronic and optical properties of carbon-doped TiO2(B) ultrathin surfaces were investigated using density functional theory calculations. It was found that carbon doping can decrease the band gap energy, enhance the interaction between the material and the sensitizer, and increase the light absorption capacity. Therefore, carbon-doped TiO2(B) shows promise as a semiconductor material for DSSCs and other photochemical systems.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Julian Juan, Luciana Fernandez-Werner, Pablo Bechthold, Paula Jasen, Ricardo Faccio, Estela A. Gonzalez
Summary: We performed Density Functional Theory (DFT) calculations with Hubbard methodology (DFT + U) to study Li intercalation and the electronic and thermodynamic properties of doped H2Ti3O7. The calculated voltages of the doped systems were stable and promising, with a small induced magnetic moment and type-n semiconductor behavior. Charge transfer from Li to titanate was observed and phonon densities of states showed H and O peaks at high frequencies. The study also included a thermodynamic analysis, finding stable and promising properties with a Gibbs free energy difference of 252 kJ·mol(-1). The stability sites for Li were determined using Nudged Elastic Band (NEB) and on-the-fly force field machine learning (MLFF) methods. The results provide important insights for future theoretical and experimental works on this Li-ion battery anode material.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Energy & Fuels
Santiago Veiga, Mariano Romero, Ricardo Faccio, Dario Segobia, Carlos Apesteguia, Ana Laura Perez, Carlos Dante Brondino, Juan Bussi
Summary: In this study, Ni-La-Ti catalysts were synthesized using different methods and evaluated for their activity and stability in biogas dry reforming reaction. The catalyst prepared by impregnation showed the highest initial activity, but also the highest formation of solid carbon. The catalyst prepared by the modified Pechini method demonstrated good stability and resistance to Ni sintering.
Article
Engineering, Electrical & Electronic
Mariano Romero, Dominique Mombru, Fernando Pignanelli, Ricardo Faccio, Alvaro W. Mombru
Summary: Recent studies have focused on establishing a link between structural and mixed ionic-electronic transport properties in organic mixed ionic-electronic conductors (OMIECs) in organic electrochemical transistor (OECT) devices. This study provides insights into the mixed ionic-electronic transport mechanisms in PEDOT:PSS-based OMIECs working as OECT channel materials using impedance spectroscopy and micro-Raman imaging techniques. The results reveal the out-of-plane transport mechanism is based on ionic injection and diffusion, while the in-plane transport involves both ionic and electronic transport.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Guillermo Roth, Ricardo Costa de Santana, Ricardo Faccio, Heinkel Bentos Pereira, Mauricio Rodriguez Chialanza
Summary: This study investigates the thermal, structural, crystallization, and optical properties of Er3+-doped oxyfluoroborate glasses. It is found that BaF2 crystals can be formed in this glass and emit light at wavelengths of 540-580 nm and 1400-1700 nm when excited at 377 and 980 nm, respectively. These promising findings suggest potential applications in spectral conversion devices with appropriate optimization.
Article
Materials Science, Multidisciplinary
Luciana Fernandez-Werner, Martin Esteves, Lucia Amy, Martina Kieninger, Oscar N. Ventura, Ricardo Faccio
Summary: This article investigates the characteristics and surface reactivity of MXenes as two-dimensional materials, as well as the impact of oxygen saturation on their performance. By simulating the effects of oxygen saturation on the Ti3C2 surface, it is found that surface deoxygenation increases its reactivity. Besides, the adsorption configurations of an amino acid model on MXene surfaces were studied, revealing differences between Ti3C2O and Ti3C2O2 in terms of adsorption modes.
Article
Chemistry, Physical
Paloma B. B. Souza, Milton A. A. Tumelero, Ricardo Faccio, Rasin Ahmed, Cristiani C. Pla C. Cid, Giovanni Zangari, Andre A. A. Pasa
Summary: The vibrational and structural properties of the orthorhombic metastable phase of Bi2Se3 are investigated using Raman spectroscopy and ab initio calculations. It is found that increasing the temperature improves crystallization in the orthorhombic structure, followed by recrystallization to the usual rhombohedral phase. The experimental and computational results both identify three singlet Raman active vibrational modes of the orthorhombic phase.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Joaquin I. Hurtado, Andres Lopez-Radcenco, Jose Luis Izquierdo-Garcia, Fernando Rodriguez, Guillermo Moyna, Gonzalo Greif, Nicolas Nin
Summary: COVID-19 was the leading infectious cause of death during the 2020-2021 period. A study on the metabolome of lung extracts from fatal COVID-19 cases found significant differences compared to non-COVID-19 cases, including increased lactate and amino acid metabolism, altered energy pathways, oxidative stress, and inflammatory response.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Michael Ramek, Jasmina Sabolovic
Summary: This paper investigates the geometries, energy landscapes, and magnetic parameters of copper(II) amino acid compounds using density functional theory calculations. The results show that certain conformers with histaminate-like and glycine-like modes have low Gibbs free energies and high metal-binding affinities. The predicted conformations reproduce the experimental electron paramagnetic resonance parameters.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Wei Tian, Wen Zhong, Zengyan Yang, Ling Chen, Shijie Lin, Yanping Li, Yuxing Wang, Peilin Yang, Xing Long
Summary: A series of novel dibutyltin complexes based on salen-like ligands were synthesized and characterized. Complex S03 showed excellent in vitro anticancer activity and induced cancer cell death through multiple mechanisms. This study reveals new mechanisms of organotin complexes and provides new insights into the development of organotin metal complexes as anticancer drugs.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Natalie C. Korkola, Martin J. Stillman
Summary: Many proteins require a metal cofactor for their function, and these metals play a role in protein folding. The study found that the metallation rates of different metal binding pathways are influenced by pH, with the less cooperative pathway being more affected by low pH conditions. Specific mixtures of structures are formed in the initial steps of metallation, and unfolding the disordered apo-MT structure hinders the formation of these preliminary structures. The compact conformation of the native apo-MT allows for rapid formation of metal-thiolate structures with high affinity, providing protection from oxidation.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Boxuan Yang, Xitong Song, Binju Wang
Summary: The diiron active site plays a crucial role in catalytic transformations in both biological and chemical systems. Recent advancements in the field include the synthesis of biomimetic diiron catalysts inspired by the active structure of soluble methane monooxygenase (sMMO), which have been successfully applied to the dehydrogenation of indolines.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Christina N. Banti, Angeliki A. Piperoudi, Catherine P. Raptopoulou, Vassilis Psycharis, Constantinos M. Athanassopoulos, Sotiris K. Hadjikakou
Summary: Two copper(I) polymorphs with mitochondria-targeting properties were successfully prepared via metal ion conjugation. These compounds showed promising activities in DNA binding, enzyme inhibition, and cancer cell inhibition. The molecular mechanisms of action were investigated.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2024)
