Regioselective synthesis and DFT study of novel fused heterocyclic utilizing Thermal heating and Microwave Irradiation

Regioselective facile synthesis of innovative heterocycles from the reaction of 2-cyano-N-cyclohexylacetamide (3) with N, N- dimethylformamide dimethylacetal (DMF-DMA) to afford (E)-2-cyano-N-cyclohexyl-3-(dimethylamino) acrylamide (4) under microwave irradiation. Enaminonitrile 4 reacts with hydrazine derivatives affords the corresponding pyrazole derivatives 5a-c, furthermore the behavior of enaminone 4 reacts with guanidine to give the corresponding 2,4 diaminopyrimidine derivative (7). Moreover (E)-2-cyano-N-cyclohexyl-3-(dimethylamino) acrylamide (4) reacts with amino pyrazoles 8a-f, 1,2,4-aminotriazole (11) and 2-aminobenzimidazole (13) to afford the corresponding pyrazolo[1,5-a]pyrimidine 9a-f, andtriazolo[4,3-a]pyrimidine 12, pyrimido[1,2-a]benzimdazole14; respectively. Density functional theory calculations at the B3LYP/6-31G (d) levels of theory have been carried out to investigate the equilibrium geometry of the novel fused pyrazoles 5a and 9a. Moreover, the total energy, the energy of the HOMO and LUMO and Mulliken atomic charges were considered. Additionally,the measurements of their interactions with hydrazine hydrate to form fused pyrazoles 5a and 9a have been calculated. Also, comprehensive theoretical and experimental structural studies of 7-amino-Ncyclohexyl-2-methyl-3-phenylpyrazole[1,5-a]pyrimidine-6-carboxamide (9a) have been carried out by elemental analysis, FTIR, 1H NMR and Mass. Optimized molecular structure and harmonic vibrational frequencies have been reconnoitered by DFT/B3LYP and HF methods combined with 6-31G(d) basis set

Push-out bond strength of different root canal obturation systems to root canal dentin

AbstractAimTo evaluate and compare push-out bond strength of four obturation systems; Gutta-percha/AH Plus, GuttaFlow, RealSeal and EndoREZ system to root canal dentin.Materials and methodsHuman freshly extracted 80 mandibular premolars were prepared and assigned to experimental groups (n = 20), designated as Group I: Gutta-percha/AH Plus, Group II: GuttaFlow system, Group III: RealSeal points/RealSeal Self-etch and EndoREZ obturation system. After obturation, each tooth was prepared for push-out assessment with root slices of 2 mm thickness using universal testing machine. Data were analyzed using one way ANOVA in a level of confident at 95%.ResultsGutta-percha/AH Plus root fillings showed significantly highest bond strength. Whereas root segment location did not have a significant influence on bond strength except with Group III.ConclusionThe adhesiveness quality to root dentin promoted by newer methacrylate resin-based obturation systems like RealSeal and EndoREZ systems is compromised even when teeth with simple anatomic features were obturated under well-monitored laboratory conditions

Impedance-Based Water-Quality Monitoring Using the Parallel-Plate Method

The application of electromagnetic (EM) waves to measure the electrical properties (dielectric constant and loss tangent) of materials is a well-known approach. The electrical properties can be used to indirectly measure several physical properties of solutions in water such as the concentration and chemical composition of contaminants in water, as a representative of the liquid phase in soil. A capacitive method of measuring dielectric properties of solutions is proposed to detect and determine low-concentration chemical and biological contaminations in water. The primary objective of this project is to design a low-cost sensor that would require small volumes of samples to detect low concentrations of dissolved contaminants in water. A forward model was developed using a finite-element method (FEM) to simulate the experimental setup (EXP). A calibration function was also developed to minimize deviations between FEM and EXP results for benchmark/reference solutions with known dielectric properties. The validated, calibrated forward model was then inverted to calculate the electrical properties of unknown solutions using the corresponding EXP results

Power-Frequency Electromagnetic Fields In The Home

Attention has recently focused on the low frequency electromagnetic fields in homes. Public are interested in knowing the domestic EMF fields to help determine whether exposure to these fields causes ill health and, in particular, to provide measure of the EMF environment for an epidemiological survey. Information on the sources of home electromagnetic fields and their characteristics will be needed in order to assess longterm or past exposure to such fields and to evaluate effective methods for modifying the levels of fields should that become necessary. Residential measurement consist of a series of spot readings recorded inside frequently occupied rooms. Each spot measurement consists of a single maximum magnetic flux reading recorded by a direct reading instrument at a fixed location and time. Magnetic field recordings in different locations and current readings in different conductors associated with each residence over a one day time period is successfully done. Residential magnetic field sources are identified: nearby transmission and distribution lines, residential grounding system currents, and unusual wiring configurations. Appliance, as magnetic field sources, were also measured. The purpose of this paper is to put into perspective the dominant magnetic fields to which people are exposed at home. The extensive data presented are useful for understanding variations of field levels that can be encountered in various places and for estimating possible residential exposure levels

Power-Frequency Electromagnetic Fields In The Home

Attention has recently focused on the low frequency electromagnetic fields in homes. Public are interested in knowing the domestic EMF fields to help determine whether exposure to these fields causes ill health and, in particular, to provide measure of the EMF environment for an epidemiological survey. Information on the sources of home electromagnetic fields and their characteristics will be needed in order to assess longterm or past exposure to such fields and to evaluate effective methods for modifying the levels of fields should that become necessary. Residential measurement consist of a series of spot readings recorded inside frequently occupied rooms. Each spot measurement consists of a single maximum magnetic flux reading recorded by a direct reading instrument at a fixed location and time. Magnetic field recordings in different locations and current readings in different conductors associated with each residence over a one day time period is successfully done. Residential magnetic field sources are identified: nearby transmission and distribution lines, residential grounding system currents, and unusual wiring configurations. Appliance, as magnetic field sources, were also measured. The purpose of this paper is to put into perspective the dominant magnetic fields to which people are exposed at home. The extensive data presented are useful for understanding variations of field levels that can be encountered in various places and for estimating possible residential exposure levels

Pre-harvest application of proline, methionine, and melatonin improves shelf-life and maintains nutritional quality of Brassica oleracea florets during cold storage

The reduction in shelf-life and nutritional value of cauliflower florets are the most vital problems during cold storage. This research was performed to explore the impact of the pre-harvest foliar implementation of proline (PR), methionine (MT), and melatonin (ML), at a rate of 25 mg.L−1, on shelf-life and active composites of cauliflower florets (cv. ‘Arasya’) stored at 10 °C for 14 d. The obtained results exhibited that florets from treated plants with PR, MT, and ML were lower in water loss, electrolyte leakage, browning index, and titratable acidity (TA) compared with untreated plants, at the end of storage. Furthermore, these pre-harvest treatments significantly slow down the loss of total sugar content, reducing sugar, total soluble solid (TSS), glucosinolates concentration (Gly), total phenols (TP), vitamin C (VC), and antioxidant activity (DPPH) than control samples. After 14 days of storage, the application of PR, MT, and ML significantly improved the activity levels of phenylalanine ammonia-lyase (PAL), and catalase (CAT) as well as declined the polyphenol oxidase (PPO), peroxidase (POD) activates in the florets during the cold storage. Therefore, the pre-harvest application of PR, MT, and ML might be promising substances to keep the nutritional quality of cauliflower forests and reduce the browning index during cold storage

The sample of choice for detecting Middle East respiratory syndrome coronavirus in asymptomatic dromedary camels using real-time reverse-transcription polymerase chain reaction

The newly identified Middle East respiratory syndrome coronavirus (MERS-CoV), which causes severe respiratory disease, particularly in people with comorbidities, requires further investigation. Studies in Qatar and elsewhere have provided evidence that dromedary camels are a reservoir for the virus, but the exact modes of transmission of MERS-CoV to humans remain unclear. In February 2014, an assessment was made of the suitability and sensitivity of different types of sample for the detection of MERS-CoV by real-time reverse-transcription polymerase chain reaction (RT-PCR) for three gene targets: UpE (upstream of the E gene), the N (nucleocapsid) gene and open reading frame (ORF) 1a. Fifty-three animals presented for slaughter were sampled. A high percentage of the sampled camels (79% [95% confidence interval 66.9-91.5%, standard error 0.0625]; 42 out of 53) were shown to be shedding MERS-CoV at the time of slaughter, yet all the animals were apparently healthy. Among the virus-positive animals, nasal swabs were most often positive (97.6%). Oral swabs were the second most frequently positive (35.7%), followed by rectal swabs (28.5%). In addition, the highest viral load, expressed as a cycle threshold (Ct) value of 11.27, was obtained from a nasal swab. These findings lead to the conclusion that nasal swabs are the candidate sample of choice for detecting MERS-CoV using RT-PCR technology in apparently healthy camels

Occupational exposure to dromedaries and risk for MERS-CoV infection, Qatar, 2013–2014

We determined the presence of neutralizing antibodies to Middle East respiratory syndrome coronavirus in persons in Qatar with and without dromedary contact. Antibodies were only detected in those with contact, suggesting dromedary exposure as a risk factor for infection. Findings also showed evidence for substantial underestimation of the infection in populations at risk in Qatar