Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight.

The present study elucidated the role of both hydrogen and halogen bonds, from an electronic structure perspective, in the anion recognition process by the [2]catenane () containing a moiety with hydrogen bond donors entangled with another macrocyclic halogen bond donor. Spherical and nonspherical anions have been employed. The roles of different σ-hole donors have also been considered.

Short-term high-fat diet alters behavior, peripheral metabolism, and brain mitochondrial function in Swiss mice.

Understanding the temporal dynamics of high-fat diets (HFD) effects on behavior and metabolism is crucial for comprehending their negative impact on organisms. This study investigated the short-term effects (15, 25, and 35 days) of HFD in Swiss mice. Our findings revealed distinct behavioral and metabolic changes throughout the treatment.

In vitro induced cold memory fails to enhance embryogenic cultures development in Araucaria angustifolia.

This research aimed to study how exposing somatic embryos of Araucaria angustifolia to cold temperatures in vitro could enhance somatic embryogenesis. The somatic embryos were induced from immature zygotic embryos, grown for 120 days, and then subjected to 4.5°C for 0, 2, 4, 8, or 16 days.

Towards an optimal design of acoustic Luneburg lenses.

Although the concept of acoustic Luneburg lenses was first proposed more than 50 years ago, its physical realization became feasible only in the last decade, owing to advancements in metamaterials research. Since then, numerous studies have explored the potential of these devices from the acoustic perspective. However, a comprehensive understanding of the mechanisms associated with the optimal performance of these lenses remains underexplored in the literature.

Thiazolidines derivatives and their anti-inflammatory activity in LPS-induced RAW 264.7 macrophages: a systematic review and meta-analysis.

Thiazolidine scaffolds have been investigated for decades, due to their wide range of biological activity. In this way, the main objective of this systematic review was to elucidate the anti-inflammatory activity of thiazolidine derivatives against nitric oxide (NO) production in lipopolysaccharide (LPS)-induced RAW 264.7 macrophages.

Benzohydroxamate and nitrobenzohydroxamate affect membrane order: Correlations between spectroscopic and molecular dynamics to approach tuberculosis.

This work correlates the effects of benzohydroxamate (BH) and nitrobenzohydroxamate (NBH) anions in two membrane models which may be used for anti-tuberculosis (anti-TB) spectroscopic studies and/or computational studies. Firstly, the BH and NBH influence in the physico-chemical properties of soy asolectin (ASO)-based large multilamellar vesicles (MLVs) were evaluated by spectroscopic and calorimetric studies. In parallel, the BH and NBH interaction with a Mycobacterium tuberculosis (Mtb) inner membrane model, composed of phosphatidyl-myo-inositol-dimannoside (PIM), was investigated by molecular dynamics (MD) simulations.

Synthesis, in vitro and in silico evaluation of gallamide and selenogallamide derivatives as inhibitors of the SARS-CoV-2 main protease.

The present work reports the inhibitory effect of amides derived from gallic acid (gallamides) against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M), along with cytotoxicity evaluation and molecular docking studies. In addition to gallamides, other relevant compounds were also synthesized and evaluated against M, making a total of 25 compounds. Eight compounds presented solubility issues during the inhibitory assay and one showed no inhibitory activity.

First report on the electrooxidation of vinpocetine using a modification free sensing platform: application to pharmaceutical formulations.

This study presents the first insights into vinpocetine (VIN) behavior, a nootropic compound, on a glassy carbon electrode (GCE). Cyclic voltammetry (CV) revealed an irreversible oxidation peak at +1.0 V ( Ag/AgCl), with pH dependency indicating proton involvement in the electrochemical reaction.

Synthesis of multi-layer graphene oxide from HCl-treated coke and Brazilian coals by sulfuric acid thermal exfoliation and ozone oxidation.

This study involved the synthesis and characterization of graphene oxide (GO) from mineral coke and bituminous coal. HCl treated and non-HCl treated ultrafine powder obtained from both precursors were treated with HSO, followed by thermal treatment, and oxidation with ozone and ultra-sonication for GO production. The synthesized materials were characterized using Fourier transform infrared spectroscopy (FTIR), zeta potential (ZP), particle size distribution (PSD), transmission electron microscopy (TEM), X-ray diffraction (XRD) and Raman spectroscopy.

Interference in Macrophage Balance (M1/M2): The Mechanism of Action Responsible for the Anti-Inflammatory Effect of a Fluorophenyl-Substituted Imidazole.

Traditionally, the treatment of inflammatory conditions has focused on the inhibition of inflammatory mediator production; however, many conditions are refractory to this classical approach. Recently, an alternative has been presented by researchers to solve this problem: The immunomodulation of cells closely related to inflammation. Hence, macrophages, a critical key in both innate and acquired immunity, have been presented as an alternative target for the development of new medicines.

Body traits variation of a reef building polychaete across a latitudinal gradient.

Body size is considered the most important trait in ecology, and as such, helps to understand the species-environment interactions. We explored the relationship between body traits and environmental variables along a gradient range using the polychaete Phragmatopoma caudata, with well-defined and diversified morphological structures. Measurements of five traits (body length, opercular crown, branchiae, tentacles and building organ sizes) were taken at nine sites along the Southwestern Atlantic coast and their relationships to temperature, salinity, tidal range, waves height, and dissolved oxygen were assessed.

Inhibitory effects against SARSCoV-2 main protease (M) of biflavonoids and benzophenones from the fruit of Platonia insignis.

The SARS-CoV-2 mutation and the limitation of the approved drug against COVID-19 are still a challenge in many country healthcare systems and need to be affronted despite the set of vaccines to prevent this viral infection. To contribute to the identification of new antiviral agents, the present study focused on natural products from an edible fruit with potential inhibitory effects against the SARS-CoV-2 main protease (M). First, LC-ESIMS analysis of Platonia insignis fruits was performed and showed the presence of biflavonoids and benzophenones in the seed and pulp, respectively.

Phage therapy in gut microbiome.

Phage therapy, the use of bacteriophage viruses for bacterial infection treatment, has been around for almost a century, but with the increase in antibiotic use, its importance has declined rapidly. There has been renewed interest in revisiting this practice due to the general decline in the effectiveness of antibiotics, combined with improved understanding of human microbiota and advances in sequencing technologies. Phage therapy has been proposed as a clinical alternative to restore the gut microbiota in the absence of an effective treatment.

A Formal Verification of a Reputation Multi-Factor Authentication Mechanism for Constrained Devices and Low-Power Wide-Area Network Using Temporal Logic.

There are many security challenges in IoT, especially related to the authentication of restricted devices in long-distance and low-throughput networks. Problems such as impersonation, privacy issues, and excessive battery usage are some of the existing problems evaluated through the threat modeling of this work. A formal assessment of security solutions for their compliance in addressing such threats is desirable.

Systemic relations among the variables involved in occupational accidents of the nursing team in a psychiatric hospital.

Background: The occupational activities carried out in hospital environments pose occupational risks to professionals. In psychiatric hospitals, due to the characteristics of the patients treated, professionals are also subjected to other risks, such as physical aggression.

Objective: This research aimed to identify the systemic context, highlighting the cause-and-effect relationships that culminate in occupational accidents that occurred with the nursing staff in a psychiatric hospital in Brazil.

Antihyperalgesic effect of joint mobilization requires Cav3.2 calcium channels.

The present study was undertaken to explore the relative contributions of Cav3.2 T-type channels to mediating the antihyperalgesic activity of joint manipulation (JM) therapy. We used the chronic constriction injury model (CCI) to induce peripheral neuropathy and chronic pain in male mice, followed by JM.

The use of molecular electronic structure methods to investigate mechanically interlocked molecules.

Mechanically interlocked molecules (MIMs) show several applications as molecular machines, catalysts, and appear as potential structures for ion recognition. Importantly, the understanding of the nature of the mechanical bonds that support the interaction between the non-interlocked components of MIMs is still a poorly explored topic in the literature. Important discoveries in the field of MIMs have been made using molecular mechanics (MM) and, in particular, molecular dynamics (MD) methods.

An experimental model of the pharyngoesophageal segment in tracheoesophageal phonation.

Tracheoesophageal (TE) speech is an important method of speech rehabilitation for those who undergo a total laryngectomy. Despite the many advantages over other methods, there is still room for improvement in terms of the overall quality of the TE voice as well as its success rate. These points could be greatly assisted by an improved knowledge on the mechanics of TE speech.

Inhibitory effects of 190 compounds against SARS-CoV-2 M protein: Molecular docking interactions.

COVID-19 has caused many deaths since the first outbreak in 2019. The burden on healthcare systems around the world has been reduced by the success of vaccines. However, population adherence and the occurrence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants are still challenging tasks to be affronted.

Cation recognition controlled by protonation or chemical reduction: a computational study.

To control biochemical processes, non-covalent interactions involving cations are activated by protons or electrons. In the present study, the bonding situation between: (i) carboxylic acid or (ii) ferrocene-functionalized crown ether derivatives and cations (Li, Na or K) has been elucidated and, mainly, tuned by the substitution of hydrogen atoms by electron donor (-NH) or acceptor (-NO) groups. The deprotonation of the carboxyl groups improves the interaction with the cations through more favorable electrostatic O⋯cation interactions.

Mesophilic anaerobic digestion of waste activated sludge in an intermittent mixing reactor: Effect of hydraulic retention time and organic loading rate.

An anaerobic digester was operated at mesophilic temperature and with intermittent mixing conditions to treat waste activated sludge. The organic loading rate (OLR) was increased by decreasing the hydraulic retention time (HRT), and the effect on process performance, digestate characteristics and inactivation of pathogens was investigated. The removal efficiency of total volatile solids (TVS) was also measured by biogas formation.

Effect of Extra Hydrophobic Resin Layer on Bonding of Universal Adhesive Systems to Enamel.

Objective: The objective of this study was to compare the effect of solvent in universal adhesives (UA) and the application of an extra layer of hydrophobic bonding resin on enamel shear bond strengths (SBS).

Methods And Materials: Crowns of 224 bovine mandibular incisors were embedded in acrylic resin, wet-polished up to 600-grit silicon carbide paper and assigned to 3 UAs with different solvents (n=32): ethanol-based UA (ADU, AdheSE Universal, Ivoclar Vivadent); isopropanol-based UA (PBU, Prime&Bond Universal, Dentsply Sirona); and acetone-based UA (OPT, OptiBond Universal, Kerr Co). The same UAs were also applied with an extra layer of a hydrophobic bonding resin (HLB, Heliobond, Ivoclar Vivadent): ADU + HLB; PBU + HLB; and OPT + HLB.

Tuning Mechanically Interlocked Molecules to Recognize Anions and Cations: A Computational Study.

Ions appear as active components in diverse materials. Here, the bonding energy between mechanically interlocked molecules (MIMs) or their acyclic/cyclic molecular derivatives and i) Cl and Br ions and/or ii) Na and K ions, have been investigated. The chemical environment provided by MIMs is less preferably to recognize ionic species compared to unconstrained interactions that are furnished by acyclic molecules.