ABSTRACT
This work provides insight into carbamazepine polymorphs (Forms I, II, III, IV, and V), with reports on the cytoprotective, exploratory, motor, CNS-depressant, and anticonvulsant properties of carbamazepine (CBZ), carbamazepine formulation (CBZ-F), topiramate (TOP), oxcarbazepine (OXC), and diazepam (DZP) in mice. Structural analysis highlighted the significant difference in molecular conformations, which directly influence the physicochemical properties; and density functional theory description provided indications about CBZ reactivity and stability. In addition to neuron viability assessment in vitro, animals were treated orally with vehicle 10 mL/kg, as well as CBZ, CBZ-F, TOP, OXC, and DZP at the dose of 5 mg/kg and exposed to open-field, rotarod, barbiturate sleep induction and pentylenetetrazol (PTZ 70 mg/kg)-induced seizure. The involvement of GABAergic mechanisms in the activity of these drugs was evaluated with the intraperitoneal pretreatment of flumazenil (2 mg/kg). The CBZ, CBZ-F, and TOP mildly preserved neuronal viability. The CBZ-F and the reference AEDs potentiated barbiturate sleep, altered motor activities, and attenuated PTZ-induced convulsion. However, flumazenil pretreatment blocked these effects. Additional preclinical assessments could further establish the promising utility of CBZ-F in clinical settings while expanding the scope of AED formulations and designs.
Subject(s)
Anticonvulsants , Carbamazepine , Carbamazepine/pharmacology , Carbamazepine/analogs & derivatives , Animals , Mice , Anticonvulsants/pharmacology , Seizures/drug therapy , Seizures/chemically induced , Neurons/drug effects , Neurons/metabolism , Oxcarbazepine/pharmacology , Diazepam/pharmacology , Male , Pentylenetetrazole , Cell Survival/drug effects , Topiramate/pharmacology , Barbiturates/pharmacologyABSTRACT
BACKGROUND: Understanding the chemical composition of fluorescent lamp residue, particularly potentially toxic elements, is crucial for reducing environmental impacts and human health risks after disposal. However, the challenge lies in effectively analyzing these heterogeneous solid samples. Techniques involving quantitative dissolution become imperative, playing a fundamental role in quantifying trace elements. OBJECTIVE: The aim of this work is to develop and present a new, faster, and more efficient and environmentally friendly method using ultrasound-assisted acid extraction to quantify potentially toxic elements (Cu, Mn, Ni, Sr, and Zn) present in fluorescent lamp waste using the inductively coupled plasma-optical emission spectrometry technique. METHODS: An ultrasound-assisted acid extraction method for the quantification of potentially toxic elements in fluorescent lamp waste was developed and applied as a greener alternative to conventional digestion methods. For variable optimization, a full factorial design with two levels and two variables (time and temperature) was used to determine which factors significantly affected the observed response. RESULTS: The results obtained for the developed extraction method were compared with a reference method employing a heating acid digestion (with a mixture of HCl, HClO4, and HF) using statistical tools. The best results were obtained using an extraction time of 10 min and a temperature of 25°C. Inductively coupled plasma optical emission spectrometry was applied for element quantification. CONCLUSION: The proposed extraction method showed good results for Cu, Mn, Ni, Sr, and Zn. Furthermore, the proposed method based on ultrasound radiation presents additional criteria that align with the concepts of green analytical chemistry. HIGHLIGHTS: A greener alternative method for the determination of Cu, Mn, Ni, Sr, and Zn in fluorescent lamp waste was developed. Optimal conditions for ultrasound extraction of potentially toxic elements were achieved in 10 min at a temperature of 25°C. Environmentally friendly aspects of ultrasound align with the requirements of green analytical chemistry.
Subject(s)
Green Chemistry Technology , Green Chemistry Technology/methods , Spectrophotometry, Atomic/methods , Ultrasonics , Trace Elements/analysis , Trace Elements/isolation & purificationABSTRACT
Quinolinone-chalcones are hybrid compounds consisting of chalcone and quinolone moieties with biological activity related to their hybrid structure. This work seeks to describe the structural and theoretical parameters related to the physicochemical properties and biological activity of a new quinolinone-chalcone. The synthesis, structural characterization by X-ray diffraction, molecular topology by Hirshfeld surfaces and QTAIM, molecular electronic calculations, and pharmacophore analysis were described. The weak interactions C-H O, C-H π, and C-H Br were responsible for crystal growth and stabilized the crystalline state. The DFT analysis shows that the sulfonamide group region is susceptible to observed interactions, and the frontier molecular orbitals indicate high kinetic stability. Also, pharmacophore analysis revealed potential antibacterial and herbicidal activity; by docking within the active site of TtgR, a transcription regulator for the efflux pump TtgABC from the highly resistant Pseudomonas putida (P. putida) strain DOT-TIE, we showed that the activation of TtgR relies upon the binding of aromatic-harboring compounds, which plays a crucial role in bacterial evasion. In this context, a new quinolinone-chalcone has a higher binding affinity than tetracycline, which suggests it might be a better effector for TtgR.
Subject(s)
Chalcone , Chalcones , Herbicides , Quinolones , Anti-Bacterial Agents/pharmacology , Bacterial Proteins/chemistry , Chalcones/pharmacology , Quinolones/pharmacology , Repressor Proteins/chemistry , Repressor Proteins/metabolismABSTRACT
The use of small molecules, such as chalcones and their derivatives, for more efficient fuels is in increasing demand due to environmental factors. Here, three crystal structures (BH I, II, and III) of cyclohexanone-based chalcones were synthesized and described by single-crystal X-ray diffraction and Hirshfeld surface analysis. The supramolecular modeling analysis on the hyperconjugative interaction energies and QTAIM analysis at the ωB97XD/6-311++G(d,p) level of theory were carried out to analyze the intermolecular interactions in the solid-state. The structure-property relationship, frontier molecular orbital, molecular electrostatic potential, and the experimental calorific value analysis show that the three compounds are a good alternative to be used as an additive for some fuels. Our findings represent a further step forward in the development of cheaper and more efficient fuel additives and pose an opportunity for further investigation on similar analogues.
ABSTRACT
Chalcones (E)-1,3-diphenyl-2-propene-1-ones, a class of biosynthetic precursor molecules of flavonoids, have a wide variety of biological applications. Besides the natural products, many synthetic derivatives and analogs became an object of continued interest in academia and industry. In this work, a synthesis and an extensive structural study were performed on a sulfonamide chalcone 1-Benzenesulfonyl-3-(4-bromobenzylidene)-2-(2-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one with potential antineoplastic application. In addition, in silico experiments have shown that the sulfonamide chalcone fits well in the ligand-binding site of EGFR with seven µ-alkyl binding energy interactions on the ligand-binding site. Finally, the kinetic stability and the pharmacophoric analysis for EGFR indicated the necessary spatial characteristics for potential activity of sulfonamide chalcone as an antagonist.
Subject(s)
ErbB Receptors/antagonists & inhibitors , Molecular Docking Simulation , Antineoplastic Agents/pharmacology , Structure-Activity RelationshipABSTRACT
Halogen bonding is a noncovalent interaction that has attracted great attention because of its importance in several areas, such as photonics, nonlinear optics, pharmaceutical products, supramolecular engineering, biochemistry, protein-ligand complexes, and polymer interactions. In this context, we describe the synthesis, molecular structure, supramolecular arrangement, and theoretical calculations of five dibromonitrobenzene derivatives, which present different halogen atoms substituted. The solid-state characterization was carried out by X-ray diffraction with the contribution of Hirshfeld surfaces for analysis of molecular interactions. The frontier molecular orbital, molecular electrostatic potential, and quantum theory of atoms in molecules were carried out at the M06-2X/6-311+G(d,p) level of theory. Those observed halogen interactions indicate the crystalline solid-state stabilization for the dibromonitrobenzene derivatives.
ABSTRACT
O número de indivíduos diagnosticados com o transtorno do espectro autista (TEA) registrou aumento evidente na última década. Os principais sintomas, apresentados pelo portador, são neurológicos e digestórios, estando às intervenções nutricionais dentre as terapêuticas mais promissoras para amenizar a sintomatologia clínica. Assim, objetivou-se revisar sistematicamente os estudos sobre distúrbios alimentares e do trato gastrointestinal apresentado pelo indivíduo portador do TEA, a fim de compreender como o comportamento alimentar influência na etiopatogênese e manifestações clínicas da doença, com foco no eixo intestinocérebro. Para isso realizou-se uma revisão sistemática, seguindo as diretrizes PRISMA. A partir de uma busca estruturada e abrangente em bases de dados eletrônicas, 23 estudos foram recuperados e incluídos na revisão. Os critérios de inclusão definiam ser artigos originais relacionando o TEA com alterações nutricionais e/ou com o eixo intestino-cérebro. Após análise da composição da microbiota intestinal, os estudos mostraram um quadro de desequilíbrio. Foram encontradas, também, alterações na barreira de muco e permeabilidade intestinal e alterações em proteínas envolvidas na digestão e absorção de alimentos. Dietas restritivas e a modulação da microbiota, com uso de probióticos e de antibióticos específicos, são apresentadas como estratégias terapêuticas adjuvantes promissoras. Conclui-se que o eixo intestino-cérebro está envolvido tanto na etiologia, quanto nas manifestações clínicas do TEA. Porém, não sendo certo se alterações intestinais são causa ou consequência das alterações neurológicas. Até o presente momento, a comunidade científica não tem conclusões suficientes para indicar o uso de dietas restritivas, e uso de probióticos e de antibióticos como terapêutica para o TEA.
The number of individuals diagnosed with autism spectrum disorder (ASD) had an evident increase in the last decade. The primary symptoms exhibited amongst these patients were mostly digestive and neurological disorders; with nutritional interventions being one of the most promising therapies to assuage this clinical symptomology. As such, following the PRISMA guidelines, we systematically reviewed the research studies apropos of the ASD patients manifesting said digestive disorders, to comprehend how dietary behavior can influence the etiopathogenesis and clinical manifestations of the disease, with primary focus on the gut-brain axis. From a comprehensive and structured search through electronic databases, 23 studies were retrieved and admitted in this review. The inclusion criteria defined that there be original articles consociating ASD with nutritional disorders and/or with the gut-brain axis. These studies analyzed the composition of the intestinal flora of diagnosed patients, subsequently discerning cases of varying imbalances. Alterations in the gene expression of the proteins involved in the digestion and absorption of food, the mucous barrier and the intestinal permeability were described. Accordingly, restrictive diets and the modulation of the microbiota by administering specific anti- & probiotics were initially identified as promissory therapies. In conclusion, the gut-brain axis was observed to be a determinant factor in both the etiology and clinical symptomology of ASD - though it is still debatable the correlation of intestinal alterations with neurological changes. At present, there is no concrete scientific proof accrediting to restrictive diets and the use of specific anti- & probiotics, as successful treatments for ASD.
Subject(s)
Humans , Child, Preschool , Child , Child Nutrition Sciences , Cerebrum , Autism Spectrum Disorder , Intestines , Neurotoxins , PediatricsABSTRACT
The application of organic crystals on nonlinear optical (NLO) materials has been increasing in recent years, and compounds like chalcones are interesting due to their significant third-order nonlinear properties. Hereof, we describe the synthesis, molecular structure, supramolecular arrangement, and theoretical calculations for a bromine-chalcone 3-(4-bromophenyl)-1-[3-(2-oxo-2-phenylethoxy)phenyl]-propenone (BC), which crystallized into noncentrosymmetric space group Pc. Also, a comprehensive topological analysis performed by QTAIM highlights the observed halogen bonds on solid state. In addition, the thermal stability was studied in temperatures smaller than 800 °C showing BC crystal as potential optical devices at temperatures up to 250 °C. Finally, the NLO properties indicate a photonic application based on strong third-order nonlinear response.
ABSTRACT
Chalcones have been reported to present biological activities that are potentialized when a sulfonamide group is attached. A comprehensive structural study was performed for arylsulfonamide chalcone N-(2-(3-4-methoxyphenyl-propanoyl)-phenyl)-benzene-sulfonamide in order to describe its supramolecular arrangement and its physicochemical properties. The molecular packing arrangement was described by X-ray diffraction and Hirshfeld surfaces (HS). Theoretical calculations were performed using density functional theory (DFT), molecular electrostatic potential (MEP) mapping, ab initio Car-Parrinelo molecular dynamics (CPMD) and the quantum theory of atoms in molecules (QTAIM). The solid-state arrangement is stabilized by C- Hâ¯O and C-Hâ¯π interactions observed on HS and MEP map. The topological analysis was evaluated by QTAIM.
ABSTRACT
The incorporation of antimicrobial agents may influence the mechanical properties of acrylic resins. Thus, the use of these agents only in regions of dental prostheses subject to greater contamination may be an alternative. This study evaluates the effect of thermomechanical fatigue on the bond strength between a conventional and an experimental acrylic resin incorporated with nanostructured silver vanadate decorated with silver nanoparticles (AgVO3). 60 specimens (Ø13mm x 23mm height) in self-curing resin were obtained and divided into groups according to the experimental resin incorporated with AgVO3 (Ø4mm x 6mm height): G1Conventional x Conventional, G2Conventional x 2.5% of AgVO3, G3Conventional x 5% of AgVO3. Ten samples of each group were subjected to bond strength analysis after manufacture, and 10 were previously submitted to 1.200.000 cycles with 98N load and 2Hz/second frequency and alternating baths of 5 ºC, 37ºC and 55 ºC. The fracture area was analyzed. The data were submitted to analysis of variance of two-factors with Bonferroni adjustment for post hoc comparisons (α=0.05) was used. The fatigue did not affect the bond strength (p=0.416), however, there was influence of the AgVO3 concentration on the bond strength between the resins (p=0.013). Mixed failures with adhesive predominance were observed in samples without AgVO3 and cohesive failures in samples with the nanomaterial. The use of AgVO3 can improve or maintain the bond strength between resins with no thermomechanical fatigue influence. (AU).
A incorporação de agentes antimicrobianos pode influenciar nas propriedades mecânicas de resinas acrílicas. Desta forma, o uso destes agentes apenas em regiões das próteses dentárias sujeitas a maior contaminação pode ser uma alternativa. Este estudo avalia o efeito da fadiga termomecânica na resistência de união entre uma resina acrílica convencional e uma experimental incorporada com vanadato de prata nanoestruturado decorado com nanopartículas de prata (AgVO3). Foram obtidos 60 espécimes (Ø13mm x 23mm de altura) em resina autopolimerizável, divididos em grupos de acordo com a resina experimental incorporada com AgVO3 (Ø4mm x 6mm de altura): G1-Convencional x Convencional, G2-Convencional x 2,5% de AgVO3, G3 -Convencional x 5% de AgVO3. Dez amostras de cada grupo foram submetidas à análise de resistência à união após a confecção e 10 foram submetidas previamente a 1.200.000 ciclos com carga de 98 N e frequência de 2Hz/segundo e banhos alternados de 5 ºC, 37 ºC e 55 ºC. A área de fratura foi analisada. Os dados foram submetidos à análise de variância de dois fatores com ajuste de Bonferroni para comparações pos hoc (α = 0,05). A fadiga não afetou a força de união (p=0,416), no entanto, houve influência da concentração de AgVO3 na resistência de união entre as resinas (p=0,013). Falhas mistas com predominância adesiva foram observadas nas amostras sem AgVO3 e falhas coesivas nas amostras contendo o nanomaterial. O uso de AgVO3 pode melhorar ou manter a resistência da união entre as resinas sem influência da fadiga termomecânica.