Structure and Ligand Based Virtual Screening and MPO Topological Analysis of Triazolo Thiadiazepine-fused Coumarin Derivatives as Anti-Parkinson Drug Candidates.

Parkinson's disease (PD) is a debilitating condition that can cause locomotor problems in affected patients, such as tremors and body rigidity. PD therapy often includes the use of monoamine oxidase B (MAOB) inhibitors, particularly phenylhalogen compounds and coumarin-based semi-synthetic compounds. The objective of this study was to analyze the structural, pharmacokinetic, and pharmacodynamic profile of a series of Triazolo Thiadiazepine-fused Coumarin Derivatives (TDCDs) against MAOB, in comparison with the inhibitor safinamide.

Insights of potential trypanocidal effect of the synthetic derivative (2E)-1-(4-aminophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one: in vitro assay, MEV analysis, quantum study, molecular docking, molecular dynamics, MPO analysis, and predictive ADMET.

This study aims to evaluate the antitrypanosomiasis activity of a synthetic dichloro-substituted aminochalcone via in vitro assays against infected cell cultures, as well as a theoretical characterization of pharmacokinetics and pharmacodynamics against the protein targets of the evolutionary cycle of T. cruzi. The in vitro evaluation of parasite proliferation inhibition was performed via cytotoxicity analysis on mammalian host cells, effect on epimastigote and trypomastigote forms, and cell death analysis, while computer simulations characterized the electronic structure of (2E)-1-(4-aminophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one (DCl), the mechanism of action against the proteins of the evolutionary cycle of T.

Modifiable behavioral risk factors for NCDs and sleep in Brazilian adolescents.

Objective: To analyze the association between modifiable behavioral risk factors for non-communicable diseases and sleep parameters in Brazilian adolescents.

Methods: This was a cross-sectional study that used data from the RPS Cohort Consortium, São Luís, Brazil for the follow-up of adolescents aged 18-19 years (n = 2,515). The outcomes were excessive daytime sleepiness (Epworth Sleepiness Scale - ESS) and sleep quality (Pittsburgh Sleep Quality Index - PSQI).

Analysis of temperature effect in the CO absorption using a deep eutectic solvent: An in silico approach.

The excess level of carbon dioxide in the atmosphere has contributed a lot to global warming, occasioning several damages to the planet. Therefore, it is urgent to find ways to capture this gas. Then, the present work analyzed the temperature effect in CO absorption through deep eutectic solvents (DESs) based on urea and choline chloride using an in silico approach.

A mechanistic insight for the biosynthesis of N,N-dimethyltryptamine: An ONIOM theoretical approach.

Psychoactive natural products are potent serotonergic agonists capable of modulating brain functions such as memory and cognition. These substances have shown therapeutic potential for treating various mental disorders. The fact that N,N-dimethyltryptamine (DMT) is produced endogenously in several plants and animals, including humans, makes it particularly attractive.

De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico.

This work presents the synthesis of 12 phenol and chromone derivatives, prepared by the analogs, and the possibility of conducting an in silico study of its derivatives as a therapeutic alternative to combat the SARS-CoV-2, pathogen responsible for COVID-19 pandemic, using its S-glycoprotein as a macromolecular target. After the initial screening for the ranking of the products, it was chosen which structure presented the best energy bond with the target. As a result, derivative 4 was submitted to a molecular growth study using artificial intelligence, where 8436 initial structures were obtained that passed through the interaction filters and similarity to the active glycoprotein pocket through the MolAICal computational package.

Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations.

Chagas disease (CD) is a tropical disease caused by the parasite Trypanosoma cruzi, transmitted by the barber insect. Currently, there are approximately 7 million infected people in the world, and it is estimated that 70 million people could contract this disease. The anacardic acid (AA) showed effectiveness in in silico and in vitro tests.

The search for new efficient inhibitors of SARS-COV-2 through the drug design developed by artificial intelligence.

The pandemic caused by Sars-CoV-2 is a viral infection that has generated one of the most significant health problems worldwide. Previous studies report the main protease (Mpro) as a potential target for this virus, as it is considered a crucial enzyme in mediating replication and viral transcription. This work presented the construction of new bioactive compounds for possible inhibition.

Seasonal variation of the composition of essential oils from Vell and Kunth, ADMET study, DFT calculations, molecular docking and dynamics studies of major components as potent inhibitors of the heterodimer methyltransferase complex NSP16-NSP10 SARS COV-2 protein.

Coronavirus disease (COVID-19) has the virus that causes the SARS-CoV-2 severe acute respiratory syndrome, which has reached a pandemic proportion, with thousands of deaths worldwide already registered. It has no standardized effective clinical treatment, arousing the urgent need for the discovery of bioactive compounds for the treatment of symptoms of COVID-19. In this context, the present study aimed to evaluate the influence of seasonality on the yield and chemical composition of the essential oils of and as well as to evaluate the anti-SARS-CoV-2 potential of the major components of each oil by molecular docking and quantum chemical calculation (Density Functional Theory method), being possible indicate that the winter and autumn periods, the seasons of the year where it is possible to obtain the highest percentage of and oils, respectively.

Synthesis of aminochalcones and evaluation of their antiparasitic potential against .

Leishmaniasis disease is a serious public health problem. This disease reaches about 10 to 12 million people, and 20-30 thousand people die yearly. The disease treatment is realized through pentavalent antimonial and glucantime.

(Bio)Sensing Strategies Based on Ionic Liquid-Functionalized Carbon Nanocomposites for Pharmaceuticals: Towards Greener Electrochemical Tools.

The interaction of carbon-based nanomaterials and ionic liquids (ILs) has been thoroughly exploited for diverse electroanalytical solutions since the first report in 2003. This combination, either through covalent or non-covalent functionalization, takes advantage of the unique characteristics inherent to each material, resulting in synergistic effects that are conferred to the electrochemical (bio)sensing system. From one side, carbon nanomaterials offer miniaturization capacity with enhanced electron transfer rates at a reduced cost, whereas from the other side, ILs contribute as ecological dispersing media for the nanostructures, improving conductivity and biocompatibility.

Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates-a DFT approach of DPPH test.

This work investigated the antioxidant potential of acetylated and nitrated eugenol derivatives through structural analysis and the mechanism of hydrogen atomic transfer (HAT) by density functional theory (DFT). The structures were optimized by the hybrid functional M06-2X with basis set 6-31 + G(d,p), and the HAT mechanism was evaluated with HO, HOO, CHO, DPPH radicals. In agreement with experimental data from previous studies, two steps of hydrogen transfer were tested.

Chloride substitution on 2-hydroxy-3,4,6-trimethoxyphenylchalcones improves in vitro selectivity on Trypanosoma cruzi strain Y.

Chagas disease is a disease that is emerging in North America and Europe countries. Benznidazole is the main drug available, but it has high toxicity and low efficacy in the chronic phase. In this way, researching new antichagasic agents is necessary.

Electrochemical and theoretical investigation on the behavior of the Co ion in three eutectic solvents.

Deep eutectic solvents (DESs) have many advantages, making them a promising alternative in replacing ionic liquids and organic solvents. Besides, DESs have received much prominence due to their diverse applications: Electrodeposition of metals, organic synthesis, gas adsorption, and biodiesel production. Therefore, this work analyzed the effect of the temperature increase (298 K-353 K) on the behavior of the Co ions in three eutectic solvents through electrochemical techniques and computational simulations.

Antiproliferative activity on (Y strain) of the triterpene 3β,6β,16β-trihidroxilup-20 (29)-ene isolated from .

Chagas disease infects approximately seven million people worldwide. Benznidazole is effective only in the acute phase of the disease, with an average cure rate of 80% between acute and recent cases. Therefore, there is an urgent need to find new bioactive substances that can be effective against parasites without causing so many complications to the host.

Electrochemical sensor based on multi-walled carbon nanotubes for imidacloprid determination.

A simple and robust sensor (fMWCNT-Nafion®0.5%/GCE) for determination of imidacloprid (IMI), a widely used neonicotinoid, was developed using a glassy carbon electrode (GCE) modified with functionalized multi-walled carbon nanotubes (fMWCNT) and Nafion®. The obtained data suggest that IMI reduction is an irreversible process, due to the reduction of the nitro group to hydroxylamine derivatives, with the participation of two protons and four electrons, and a charge transfer coefficient of 0.

Quantum computational investigations and molecular docking studies on amentoflavone.

Chagas disease is a neglected tropical disease caused by the protozoan parasite , with approximately 6-7 million people infected worldwide, becoming a public health problem in tropical countries, thus generating an increasing demand for the development of more effective drugs, due to the low efficiency of the existing drugs. Aiming at the development of a new antichagasic pharmacological tool, the density functional theory was used to calculate the reactivity descriptors of amentoflavone, a biflavonoid with proven anti-trypanosomal activity in vitro, as well as to perform a study of interactions with the enzyme cruzain, an enzyme key in the evolutionary process of . Structural properties (in solvents with different values of dielectric constant), the infrared spectrum, the frontier orbitals, Fukui analysis, thermodynamic properties were the parameters calculated from DFT method with the monomeric structure of the apigenin used for comparison.

In silico study of the potential interactions of 4'-acetamidechalcones with protein targets in SARS-CoV-2.

The sanitary emergency generated by the pandemic COVID-19, instigates the search for scientific strategies to mitigate the damage caused by the disease to different sectors of society. The disease caused by the coronavirus, SARS-CoV-2, reached 216 countries/territories, where about 20 million people were reported with the infection. Of these, more than 740,000 died.

Leprosy in children under 15 years of age in a municipality in northeastern Brazil: evolutionary aspects from 2003 to 2015.

Introduction: The Integrated Program of Leprosy Control was initiated in 2003 in the municipality of Buriticupu, Maranhão, Brazil, an area considered hyperendemic for leprosy. Here, we present the evolution of the indicators of leprosy within the established period in children aged <15 years.

Methods: This is a descriptive study based on an active search for cases and spontaneous healthcare demand for leprosy, with an evolutionary analysis of the detection coefficient of new cases.

Effect of early determinants on adolescent fat-free mass: RPS cohort of São Luís - MA.

Objective: To analyze the effects of early determinants on adolescent fat-free mass.

Methods: A cohort study with 579 adolescents evaluated at birth and adolescence in a birth cohort in São Luís, Maranhão. In the proposed model, estimated by structural equation modeling, socioeconomic status (SES) at birth, maternal age, pregestational body mass index (BMI), gestational smoking, gestational weight gain, type of delivery, gestational age, sex of the newborn, length and weight at birth, adolescent socioeconomic status, "neither study/nor work" generation, adolescent physical activity level and alcohol consumption were tested as early determinants of adolescent fat-free mass (FFM).

Molecular approach about the effect of water on the electrochemical behaviour of Ag ions in urea-choline chloride-water mixture.

The water influence on electrochemical behaviour of Ag ions in urea and choline chloride mixture was investigated by cyclic voltammetry technique, while the molecular insights about the investigated systems were obtained from molecular dynamic (MD) simulation. The water content was variated from 0 up to 10% (v/v). Cyclic voltammetry technique showed that the peak potential for Ag/Ag redox couples shifted in direction to more positive potentials with the gradual increase of water content in solution, indicating that the addition of water electrocatalyses the kinetics of the reduction of Ag ions.

Application of Nanostructured Carbon-Based Electrochemical (Bio)Sensors for Screening of Emerging Pharmaceutical Pollutants in Waters and Aquatic Species: A Review.

Pharmaceuticals, as a contaminant of emergent concern, are being released uncontrollably into the environment potentially causing hazardous effects to aquatic ecosystems and consequently to human health. In the absence of well-established monitoring programs, one can only imagine the full extent of this problem and so there is an urgent need for the development of extremely sensitive, portable, and low-cost devices to perform analysis. Carbon-based nanomaterials are the most used nanostructures in (bio)sensors construction attributed to their facile and well-characterized production methods, commercial availability, reduced cost, high chemical stability, and low toxicity.

Nursing outcome "airway permeability" in postoperative patients.

Objectives: to evaluate the evolution of clinical indicators that characterize airway permeability in patients in the postoperative period of thoracoabdominal surgeries and to analyze their relationship with the occurrence of the diagnosis "ineffective airway clearance".

Methods: descriptive, quantitative, longitudinal research with 60 patients who were followed for five consecutive days. Eleven indicators of the nursing outcome "respiratory status: airway permeability" were used.

Factors Associated with Multibacillary Leprosy in a Priority Region for Disease Control in Northeastern Brazil: A Retrospective Observational Study.

Background: Leprosy is an infectious disease that can lead to physical disabilities and stigmatization. It remains an important public health problem, especially in Brazil.

Objective: To analyse sociodemographic and clinical factors associated with multibacillary leprosy in a hyperendemic region of the disease in northeastern Brazil.