Metabolic Profiling of Inga Species with Antitumor Activity.

This work evaluated the metabolic profiling of Inga species with antitumor potential. In addition, we described the antigenotoxicity of polyphenols isolated from I. laurina 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. The assessment of genotoxic damage was carried out through the comet assay. The ethanolic extract from I. laurina seeds was subjected to bioassay-guided fractionation and the most active fractions were characterized. One bioactive fraction with high cytotoxicity against HT-29 human colon cancer cells (IC50 = 4.0 µg mL-1) was found, and it was characterized as a mixture of p-hydroxybenzoic acid and 4-vinyl-phenol. The I. edulis fruit peel (IC50 = 18.6 µg mL-1) and I. laurina seed (IC50 = 15.2 µg mL-1) extracts had cytotoxic activity against the cell line T98G, and its chemical composition showed a variety of phenolic acids. The chemical composition of this species indicated a wide variety of aromatic acids, flavonoids, tannins, and carotenoids. The high concentration (ranging from 5% to 30%) of these polyphenols in the bioactive extract may be responsible for the antitumor potential. Regarding the proteomic approach, we detected proteins directly related to the elimination of ROS, DNA repair, expression of tumor proteins, and apoptosis.

Magnetic Characterization by Scanning Microscopy of Functionalized Iron Oxide Nanoparticles.

This study aimed to systematically understand the magnetic properties of magnetite (Fe3O4) nanoparticles functionalized with different Pluronic F-127 surfactant concentrations (Fe3O4@Pluronic F-127) obtained by using an improved magnetic characterization method based on three-dimensional magnetic maps generated by scanning magnetic microscopy. Additionally, these Fe3O4 and Fe3O4@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 Fe3O4 and Fe3O4@Pluronic F-127 nanoparticles have a superparamagnetic behavior. The as-prepared samples, stored at approximately 20 °C, showed no change in the magnetization curve even months after their generation, resulting in no nanoparticles free from oxidation, as Raman measurements have confirmed. Furthermore, by applying this magnetic technique, it was possible to estimate that the nanoparticles' magnetic core diameter was about 5 nm. Our results were confirmed by comparison with other techniques, namely as transmission electron microscopy imaging and diffraction together with Raman spectroscopy. Finally, these results, in addition to validating scanning magnetic microscopy, also highlight its potential for a detailed magnetic characterization of nanoparticles.

Effectiveness of different methods for the extraction of principle actives and phytochemicals content in medicinal herbals / Efectividad de diferentes métodos para la extracción de principios activos y contenido de fitoquímicos en hierbas medicinales

In this present study, we investigated the influence of various extraction methods including maceration, sonication, infusion, decoction, and microwave extraction, on the chemical and biological potential of phytochemicals extracted from three medicinal plants (Ageratum conyzoides, Plantago majorand Arctium lappa L). The results were subsequently analyzed by variance analysis. Our results suggested that sonication is the most effective extraction method among the five methods tested herein, for the extraction of phytochemicals that have a high antioxidant potential and high phenolic content. The three plants employed for this study had a high concentration of flavonoids and phenolics which was compatible with the chemosystematics of the species. All the samples possessed a Sun Protection Factor (SPF) of less than 6. Interestingly, a maximum reaction time of approximately 20 min was noted for the complexation of AlCl3 with the flavonoids present in the phytochemical extract during analyses of the kinetic parameters. We finally identified that the Ageratum conyzoides extract, prepared by sonication, possessed a significant pharmacological potential against hepatocarcinoma tumour cells, whose result can guide further studies for its therapeutic efficacy.

En el presente estudio, investigamos la influencia de varios métodos de extracción, incluyendo maceración, sonicación, infusión, decocción y extracción por microondas, sobre el potencial químico y biológico de los fitoquímicos extraídos de tres plantas medicinales (Ageratum conyzoides, Plantago majory Arctium lappa L). Los resultados se analizaron posteriormente mediante análisis de varianza. Nuestros resultados sugieren que la sonicación es el método de extracción más eficaz entre los cinco métodos aquí probados, para la extracción de fitoquímicos que tienen un alto potencial antioxidante y un alto contenido fenólico. Las tres plantas empleadas para este estudio tenían una alta concentración de flavonoides y fenólicos que era compatible con la quimiosistemática de las especies. Todas las muestras poseían un factor de protección solar (SPF) menor a 6. Curiosamente, se observó un tiempo máximo de reacción de aproximadamente 20 min para la complejación de AlCl3con los flavonoides presentes en el extracto fitoquímico durante los análisis de los parámetros cinéticos. Finalmente, identificamos que el extracto de Ageratum conyzoides, elaborado por sonicación, posee un importante potencial farmacológico frente a las células tumorales del hepatocarcinoma, cuyo resultado puede orientar nuevos estudios sobre su eficacia terapéutica.

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. The target molecules of this study were the nitro derivatives of quinoline and quinoline N-oxide. Computational design at the DFT level, docking studies, and molecular dynamics methods as a well-reasoned strategy will aid in elucidating the fundamental physicochemical properties and molecular functions of a diversity of compounds, directly accelerating the process of discovering new drugs. In this study, we discovered isomers based on the nitro derivatives of quinoline and quinoline N-oxide, which are biologically active compounds and may be low-cost alternatives for the treatment of infections induced by SARS-CoV-2.

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

We report on the structural, optical, and magnetic properties of α,ß-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,ß-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). Experimental data were obtained by magnetization measurements for different applied magnetic fields. Optical properties were analyzed by ultraviolet-visible (UV-vis) and photoluminescence (PL) measurements. Our results revealed that the oxygen atoms occupy different positions and are very disturbed in the lattice and exhibit a particular characteristic related to differences in the length of the chemical bonds (Ni-O and Mo-O) of the cluster structure or defect densities in the crystalline α,ß-NiMoO4 nanorods, which are the key to a deeper understanding of the exploitable physical and chemical properties in this study.

Identifying and rationalizing the morphological, structural, and optical properties of [Formula: see text]-Ag2MoO4 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 ß-Ag2MoO4 microcrystals. ß-Ag2MoO4 samples were prepared by a co-precipitation method. The nucleation and formation of Ag nanoparticles on ß-Ag2MoO4 during electron beam irradiation were also analyzed as a function of electron beam dose. These events were directly monitored in real-time using in situ field emission scanning electron microscopy (FE-SEM). The thermodynamic equilibrium shape of the ß-Ag2MoO4 crystals was built with low-index surfaces (001), (011), and (111) through a Wulff construction. This shape suggests that the (011) face is the dominating surface in the ideal morphology. A significant increase in the values of the surface energy for the (011) face versus those of the other surfaces was observed, which allowed us to find agreement between the experimental and theoretical morphologies. Our investigation of the different morphologies and structures of the ß-Ag2MoO4 crystals provided insight into how the crystal morphology can be controlled so that the surface chemistry of ß-Ag2MoO4 can be tuned for specific applications. The presence of structural disorder in the tetrahedral [MoO4] and octahedral [AgO6] clusters, the building blocks of ß-Ag2MoO4, was used to explain the experimentally measured optical properties.

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. The UV-vis spectra and theoretical results indicate a decrease in behavior of the energy gap as a function of dopant concentration. Therefore, new localized states are generated in the forbidden band gap region, the new states increase the probability of less energy transitions which may be responsible for a red shift in the PL bands spectrum.

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. Both experimental and theoretical results show that this behavior is associated with structural and electronic changes of the [AgO2] and [AgO4] clusters and, to a minor extent, to the [WO6] cluster; these clusters collectively represent the constituent building blocks of α-Ag2WO4.

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. We observed that the HOMO energies are insufficient to describe the behavior of these reactions when there is the presence of heteroatoms. By using the frontier effective-for-reaction molecular orbital (FERMO) concept, the reactions that are driven by HOMO, and those that are not, can be better explained, independent of the calculation method used, because both HF and Kohn-Sham methodologies lead to the same FERMO.