Immunomodulatory Effects of Bark Extract in Experimental Autoimmune Encephalomyelitis.

This study aimed to evaluate the efficacy of the ethanolic extract of in modulating the immune response in the Experimental Autoimmune Encephalomyelitis (EAE) model. The ethanolic extract of the dried bark was analyzed by ESI (+) Orbitrap-MS to obtain a metabolite profile, demonstrating a wide variety of polyphenols, such as flavonoids and phenolic acids. Various parameters were evaluated, such as clinical signs, cytokines, cellular profile, and histopathology in the central nervous system (CNS).

Metabolic Profiling of Species with Antitumor Activity.

This work evaluated the metabolic profiling of species with antitumor potential. In addition, we described the antigenotoxicity of polyphenols isolated from and a proteomic approach using HepG2 cells after treatment with these metabolites. The in vitro cytotoxic activity against HepG2, HT-29 and T98G cancer cell lines was investigated.

Magnetic Characterization by Scanning Microscopy of Functionalized Iron Oxide Nanoparticles.

This study aimed to systematically understand the magnetic properties of magnetite (FeO) nanoparticles functionalized with different Pluronic F-127 surfactant concentrations (FeO@Pluronic F-127) obtained by using an improved magnetic characterization method based on three-dimensional magnetic maps generated by scanning magnetic microscopy. Additionally, these FeO and FeO@Pluronic F-127 nanoparticles, as promising systems for biomedical applications, were prepared by a wet chemical reaction. The magnetization curve was obtained through these three-dimensional maps, confirming that both FeO and FeO@Pluronic F-127 nanoparticles have a superparamagnetic behavior.

Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection.

A new and more aggressive strain of coronavirus, known as SARS-CoV-2, which is highly contagious, has rapidly spread across the planet within a short period of time. Due to its high transmission rate and the significant time-space between infection and manifestation of symptoms, the WHO recently declared this a pandemic. Because of the exponentially growing number of new cases of both infections and deaths, development of new therapeutic options to help fight this pandemic is urgently needed.

Identifying and rationalizing the morphological, structural, and optical properties of [Formula: see text]-AgMoO microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations.

We present a combined theoretical and experimental study on the morphological, structural, and optical properties of -AgMoO microcrystals. -AgMoO samples were prepared by a co-precipitation method. The nucleation and formation of Ag nanoparticles on -AgMoO during electron beam irradiation were also analyzed as a function of electron beam dose.

Structural, optical, and magnetic properties of NiMoO4 nanorods prepared by microwave sintering.

We report on the structural, optical, and magnetic properties of α,β-NiMoO4 nanorods synthesized by annealing the NiMoO4:nH2O precursor at 600°C for 10 minutes in a domestic microwave. The crystalline structure properties of α,β-NiMoO4 were investigated using X-ray diffraction (XRD), Fourier transform infrared (FTIR), and Raman (FT-Raman) spectroscopies. The particle morphologies and size distributions were identified by field emission microscopy (FE-SEM).

Europium doped zinc sulfide: a correlation between experimental and theoretical calculations.

This paper presents the correlation among electronic and optical property effects induced by the addition of different concentrations of europium (Eu3+) in zinc sulfide (ZnS) by microwave-assisted solvothermal (MAS) method. A shift of the photoluminescence (PL) emission was observed with the increase of Eu3+. The periodic DFT calculations with the B3LYP hybrid functional were performed using the CRYSTAL computer code.

Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation.

In this work, we utilise a combination of theory, computation and experiments to understand the early events related to the nucleation of Ag filaments on α-Ag2WO4 crystals, which is driven by an accelerated electron beam from an electron microscope under high vacuum. The growth process and the chemical composition and elemental distribution in these filaments were analysed in depth at the nanoscale level using TEM, HAADF, EDS and XPS; the structural and electronic aspects were systematically studied in using first-principles electronic structure theory within QTAIM framework. The Ag nucleation and formation on α-Ag2WO4 is a result of the order/disorder effects generated in the crystal by the electron-beam irradiation.

Orbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1,3-dipolar cycloadditions.

The FERMO concept emerges as a powerful and innovative implement to investigate the role of molecular orbitals applied to the description of breakage and formation of chemical bonds. In this work, Hartree-Fock (HF) theory and density functional (DFT) calculations were performed for a series of four reactions of 1,3-dipolar cycloadditions and were analyzed by molecular orbital (MO) energies, charge transfer, and molecular dynamics (ADMP) techniques for direct dynamics using the DFT method. The regioselectivity for a series of four 1,3-dipolar cycloaddition reactions was studied here using global and local reactivity indexes.