Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation.

Context: Density functional theory (DFT) calculations on the ground and the first excited state are performed on the modified and unmodified 4-(methoxyphenyl acetonitrile) monomer (referred to as MPA). The modified monomer named MFA is obtained by Knoevenagel condensation of MPA with dimethylformamide dimethyl acetal (DMF-DMA). DFT computations show that the chemical grafting of the dimethylamino group onto the MPA unit induces a great change in the geometric, electronic, and optical properties.

[Retrospective study of 60 cases of uterine rupture at the Maternity Center of Monastir, Tunisia].

Uterine rupture is a life-threatening obstetric complication. The purpose of this study was to investigate the epidemiological features, maternal and foetal prognosis and different treatment options for uterine rupture in healthy and scarred uteri. We conducted a retrospective monocentric descriptive and analytical study of 60 cases of uterine rupture collected in the Department of Gynaecology-Obstetrics of the Center of Maternity and Neonatology, Monastir, from 2017 to 2021.

Physicochemical assessment of ammonium adsorption using a palm shell-based adsorbent activated with acetic acid: experimental and theoretical studies.

The adsorption of ammonium from water was studied on an activated carbon obtained using raw oil palm shell and activated with acetic acid. The performance of this adsorbent was tested at different operating conditions including the solution pH, adsorbent dosage, and initial ammonium concentration. Kinetic and equilibrium studies were carried out, and their results were analyzed with different models.

Synthesis, characterization, and sensitivity tests of LaBaBiFeO nanoparticles towards a few parts-per-billion of acetone gas.

In the present paper, the powders were synthesized via the auto-combustion method. The optical, the positron annihilation spectroscopy and the gas sensing properties of our sample were investigated simultaneously. FTIR spectrum revealed the antisymmetric deformation vibrations of the Fe-O and Fe-O-Fe bonds inside the octahedron FeO.

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran.

The selectivity of a novel chemosensor, based on a modified nitrobenzofurazan referred to as NBD-Morph, has been investigated for the detection of heavy metal cations (Co, Pb, Mg, Ag, Cu, Hg, Ni2+, and Zn). The ligand, 4-morpholino-7-nitrobenzofurazan (NBD-Morph), was characterized using spectroscopic techniques including FT-IR and H NMR. Vibrational frequencies obtained from FT-IR and proton NMR (H) chemical shifts were accurately predicted employing the density functional theory (DFT) at the B3LYP level of theory.

Melatonin counteracts cadmium-induced rat testicular toxicity via the mechanistic target rapamycin (mTOR) pathway.

The protective action of melatonin (MLT) against the harmful effects of cadmium (Cd) on testicular activity in rats has been documented previously; however, the involved molecular mechanisms have yet to be elucidated. Herein, we investigate the involvement of the mammalian target of rapamycin (mTOR) on the ability of MLT to counteract the damage induced by Cd on the rat testicular activity. Our study confirmed that Cd has harmful effects on the testes of rats and the protective action exerted by MLT.

Influence of barium substitution on the physical, thermal, optical and luminescence properties of Sm-doped metaphosphate glasses for reddish orange light applications.

Our present study focuses on examining the thermal, structural and luminescent characteristics of sodium barium metaphosphate glasses doped with Sm. Glass samples with molar compositions (100 - )[(50PO)-(50-NaO)-(BaO)]-SmO, where = 20, 25, 30, 35, 40 and = 0.3 and 1% were first synthesized by conventional melt quenching and later dehydroxylated under a constant N flow to ensure final glasses with a very high degree of chemical and optical homogeneity and free of water.

The experience of dry mouth and screening for Sjogren's syndrome by the dentist: patient-reported experiences.

Background: One of the main clinical features of Sjögren's Syndrome is oral dryness, which is associated with an increased risk of oral diseases and a lower oral life quality. Dentists have a key role to play in the Sjögren's Syndrome diagnosis and specific management. In parallel, many patients rely on patient associations, which offer opportunities for members to seek information about their disease and share their experiences.

Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations.

Periodic density functional theory was employed to investigate the impact of chemical modifications on the properties of π-conjugated acenedithiophene molecular crystals. Here, we highlight the importance of the β-methylthionation effect, the position of the sulfur atoms of the thiacycle group and their size, and the number of central benzene rings in the chemical modification strategy. Our results show that the introduction of the methylthio groups at the β-positions of the thiophene and the additional benzene ring at the center of the BDT crystal structure are a promising strategy to improve the performance of organic semiconductors, as observed experimentally.

Wild L.: Phytochemical Characterization, Acute Toxicity, and Bioactive Properties.

Wild (VAC) is a Mediterranean plant that is rich in bioactive metabolites. This study aimed to validate, for the first time, the beneficial use of VAC fruits and fruit decoctions (VFDs) through in vitro and in vivo trials. Forty-one volatile components were detected in VAC fruits, with 1,8-cineole (30.

3-aminohydantoin derivate as a promising scaffold in dopaminergic neuroprotection and neurorescue in the in vivo and in vitro 6-hydroxydopamine models of Parkinson's disease.

Parkinson's disease (PD) is a neurodegenerative disorder characterized by a progressive loss of dopaminergic neurons in the substantia nigra, for which no disease-modifying treatments are available yet. Thus, developing new neuroprotective drugs with the potential to delay or stop the natural course of the disease is necessary. The aim of the present study was to evaluate the neuroprotective effects of a newly synthesized 3-aminohydantoin derivative named 3-amino-5-benzylimidazolidine-2,4-dione (PHAH).

Exploration of intramolecular charge transfer in para-substituted nitrobenzofurazan: Experimental and theoretical analyses.

The present work aims at exploring the high electrophilic character of 4-chloro-7-nitrobenzo-2-oxa-1,3-diazole (NBD-Cl) toward the morpholine group by an SAr reaction in acetonitrile or water (thereafter referred to as NBD-Morph). The electron-donating ability of the morpholine causes intra-molecular charge transfer (ICT). In this report, we present a comprehensive study on the optical characteristics using UV-Vis, photoluminescence (cw-PL) and its time-resolved (TR-PL) to determine the properties of the emissive intramolecular charge transfer (ICT) in the NBD-Morph donor-acceptor system.

Short-term effects of various non-steroidal anti-inflammatory drugs (NSAIDs) on embryos.

Due to the widespread use of non-steroidal anti-inflammatory drugs (NSAIDs) without a medical prescription and their frequent prevalence in aquatic habitats, there are major health and environmental issues. NSAIDs have been found in surface water and wastewater in concentrations ranging from ng/L to μg/L all over the world. The purpose of this study was to determine the relationship between NSAIDs (diclofenac, ketoprofen, paracetamol and ibuprofen) exposure and associated adverse effects in the assessment of indirect human health risks posed by (zebrafish) and Environmental Risk Assessment (ERA) of these NSAIDs in aquatic environments.

Investigating the Physical Properties of Thallium-Based Ternary TlXF (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications.

In the present work, several properties of fluoroperovskites are computed and examined through the approximations of trans- and blaha-modified Becke-Johnson (TB-mBJ) and generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) integrated within density functional theory (DFT). The lattice parameters for cubic TlXF (X = Be, Sr) ternary fluoroperovskite compounds at an optimized state are examined and their values are used to calculate the fundamental physical properties. TlXF (X = Be and Sr) cubic fluoroperovskite compounds contain no inversion symmetry and are thus a non-centrosymmetric system.

A theoretical investigation of the lead-free double perovskites halides Rb XCl (X = Se, Ti) for optoelectronic and thermoelectric applications.

In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb XCl (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb TiCl are indirect band gap (E ) semiconductors with E values of 2.95 eV, and 2.

Effect of Flavoring with Rosemary, Lemon and Orange on the Quality, Composition and Biological Properties of Olive Oil: Comparative Study of Extraction Processes.

The goal of this work was to investigate the impact of the flavoring of some aromatic plants/spices, including rosemary (R), lemon (L) and orange (O) at the concentration of 5% and 35% (/) added by 2 methods (conventional maceration and direct flavoring), on quality attributes, chemical changes and oxidative stability of extra virgin olive oil (EVOO). Six flavored oils were obtained (EVOO + O, O + O, EVOO + R, O + R, EVOO + L and O + L). The physicochemical parameters (water content, refractive index, acidity and peroxide value, extinction coefficient, fatty acids, volatile aroma profiles, Rancimat test, phenols and pigments composition) of the flavored oils were investigated.

AMPK activation by metformin protects against pulmonary hypertension in rats and relaxes isolated human pulmonary artery.

Pulmonary hypertension (PH) is associated with pulmonary vasoconstriction and endothelial dysfunction leading to impaired nitric oxide (NO) and prostacyclin (PGI) pathways. Metformin, the first line treatment for type 2 diabetes and AMP-activated protein kinase (AMPK) activator, has been recently highlighted as a potential PH treatment. AMPK activation has been reported to improve endothelial function by enhancing endothelial NO synthase (eNOS) activity and to have relaxant effects in blood vessels.

Impact of a tailored-care education programme on maternal and neonatal outcomes in pregnant women with gestational diabetes: a randomized controlled trial.

Introduction: patient education is a key component of positive pregnancy and childbearing experiences, especially in women with gestational diabetes (GDM). Scant studies assessed the impact of tailored self-care education on pregnancy outcomes in pregnant women with gestational diabetes mellitus (GDM). This study aimed to assess the effect of a tailored-care education programme on maternal and neonatal outcomes in pregnant women with GDM during pregnancy and at birth.

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO (B = Ti & Fe) for high energy applications.

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO compounds through the first-principles approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U.

[Epidemiology of smoking in the male population in Tunisia. HSHS Study 6].

Objectives: To determine the prevalence of smoking in the male population of Hammam Sousse (Tunisia), to describe its modalities and to analyse its determining factors.

Methods: This was a "community-based" study, carried out on a random sample of households, including a population of males aged 20 or over. The data were collected, at home, using a specific support consisting of a lifestyle questionnaire, a physical examination, and a biological assessment, oriented towards cardiovascular risk factors.

From PEF to PBF: What difference does the longer alkyl chain make a computational spectroscopy study of poly(butylene 2,5-furandicarboxylate).

This work explores the conformational preferences and the structure-property correlations of poly(butylene 2,5-furandicarboxylate) (PBF), a longer chain analogue of the most well-known biobased polyester from the furan family, poly(ethylene 2,5-furandicarboxylate) (PEF). A thorough computational spectroscopic study-including infrared, Raman and inelastic neutron scattering spectroscopy, combined with discrete and periodic density functional theory calculations-allowed the identification of dominant structural motifs in the amorphous and crystalline regions. Discrete calculations and vibrational spectroscopy of semi-crystalline and amorphous samples strongly support the predominance of conformations of the butylene glycol fragment in both the crystalline and amorphous domains.

Hazard and health risk assessment of exposure to pharmaceutical active compounds via toxicological evaluation by zebrafish.

The uncontrolled or continuous release of effluents from wastewater treatment plants leads to the omnipresence of pharmaceutical active compounds (PhACs) in the aquatic media. Today, this is a confirmed problem becoming a main subject of twin public and scientific concerns. However, still little information is available about the long-term impacts of these PhACs on aquatic organisms.

Influence of VO based structures and smart coatings on weather resistance for boosting the thermochromic properties of smart window applications.

Vanadium dioxide (VO)-based energy-saving smart films or coatings aroused great interest in scientific research and industry due to the reversible crystalline structural transition of VO from the monoclinic to tetragonal phase around room temperature, which can induce significant changes in transmittance and reflectance in the infrared (IR) range. However, there are still some obstacles for commercial application of VO-based films or coatings in our daily life, such as the high phase transition temperature (68 °C), low luminous transmittance, solar modulation ability, and poor environmental stability. Particularly, due to its active nature chemically, VO is prone to gradual oxidation, causing deterioration of optical properties during very long life span of windows.