Three-component Synthesis of Electron-poor Alkenes using Isatin Derivatives, Acetylenic Esters, Triphenylphosphine and Theoretical Study

Synthesis of electron-poor alkenes has been reported by 1,2-proton shift and elimination of triphenyl phosphine from phosphorus ylide in good to high yields. The structures of six novel products were deduced fromtheir IR, 1HNMR, and 13CNMRspectra. The B3LYP/HF calculations for computation of 1H and 13C NMR chemical shifts have been carried out for the compounds with the 6-31G* basis set utilizing the GIAOapproach. In addition, theoretical configurations of the title compound were studied in terms of the combined analysis of the HOMO–LUMO energy gap, NBO analysis, thermodynamic parameters and molecular electrostatic potential (MEP). Also ionization potential (I), electron affinity (A), chemical hardness (ç), electronic chemical potential (μ) and electrophilicity (ù) of the title molecule are reported. All calculations were  performed using B3LYP method with the 6-31G* basis set.KEYWORDS: Isatin, electron-poor alkenes, DFT, NBO, HOMO, LUMO

Use of leisure time in cardiovascular patients in Gorgan (South East of Caspian Sea)

The aim of this study was to compare activity patterns and leisure time between matched groups of patients with cardiovascular disease and individuals without a heart disease. The study included 100 patients recruited from those referred to cardiology department of 5th Azar General Hospital of Golestan University of Medical Sciences in Gorgan (South East of Caspian Sea) and 100 matched control subjects during the period 2007-2008. Odds ratios (OR), together with 95% confidence intervals (95% CI), were calculated using logistic regression, as estimates of relative risks. Listening to music OR = 8.800 (95% CI: 2.717-28.499, p<0.05), meditation OR = 6.111 (95% CI; 2.616-14.274, p<0.05) were independent risk factors. Subjects who performed 2 h per week and 2-4 h per week physical activity, the odds ratios were 0.038 ( 95% CI: 0.012-0.124, p<0.05) and 0.079, (95% CI: 0.024-0.260, p<0.05), respectively. Low physical activity and use of long time relaxation are associated with cardiovascular disease in these patients. Regular participation in physical activity such as walking 2 h per week and 2-4 h per week, are associated with reduced risk of cardiovascular disease. This study suggests the importance of both leisure-time physical activity and sedentary behaviors in the prevention of CVD. © 2009 Asian Network for Scientific Information

Investigation on the Essential Oils of the Achillea Species: From Chemical Analysis to the In Silico Uptake against SARS-CoV-2 Main Protease

In this study, phytochemicals extracted from three different Achillea genera were identified and analyzed to be screened for their interactions with the SARS-CoV-2 main protease. In particular, the antiviral potential of these natural products against the SARS-CoV-2 main protease was investigated, as was their effectiveness against the SARS-CoV-1 main protease as a standard (due to its high similarity with SARS-CoV-2). These enzymes play key roles in the proliferation of viral strains in the human cytological domain. GC-MS analysis was used to identify the essential oils of the Achillea species. Chemi-informatics tools, such as AutoDock 4.2.6, SwissADME, ProTox-II, and LigPlot, were used to investigate the action of the pharmacoactive compounds against the main proteases of SARS-CoV-1 and SARS-CoV-2. Based on the binding energies of kessanyl acetate, chavibetol (m-eugenol), farnesol, and 7-epi-beta-eudesmol were localized at the active site of the coronaviruses. Furthermore, these molecules, through hydrogen bonding with the amino acid residues of the active sites of viral proteins, were found to block the progression of SARS-CoV-2. Screening and computer analysis provided us with the opportunity to consider these molecules for further preclinical studies. Furthermore, considering their low toxicity, the data may pave the way for new in vitro and in vivo research on these natural inhibitors of the main SARS-CoV-2 protease

Using artificial neural networks and strain gauges for the determination of static loads on a thin square fully constrained composite marine panel subjected to a large central displacement

Current methods of estimating the behaviour of marine composite structures under pressure due to slamming as a result of high waves are based on trial and error or oversimplification. Normally under these conditions the nonlinearities of these structures are often neglected and in order to compensate, an overestimated safety factor is employed. These conservative approaches can result in heavier and overdesigned structures. In this paper a new semi-empirical method is proposed that overcomes some of these problems. This work involved the use of Artificial Neural Network (ANN) combined with strain gauge data to enable real-time in-service load monitoring of large marine structural panels. Such a tool has other important applications such as monitoring slamming or other transient hydrostatic loads that can ultimately affect their fatigue life. To develop this system a Glass Fibre Reinforced Polymer (GFRP) composite panel was used due to its potential for providing a nonlinear response to pressure or slamming loads. It was found the ANN was able to predict normal loads applied at different locations on the panel accurately. This method is also capable of predicting loads on the marine structure in real-time

Glasgow Coma Scale and Its Components on Admission: Are They Valuable Prognostic Tools in Acute Mixed Drug Poisoning?

Introduction. The verbal, eye, and motor components of Glasgow coma scale (GCS) may be influenced by poisoned patients' behavior in an attempted suicide. So, the values of admission GCS and its components for outcomes prediction in mixed drugs poisoning were investigated. Materials and Methods. A followup study data was performed on patients with mixed drugs poisoning. Outcomes were recorded as without complications and with complications. Discrimination was evaluated by calculating the area under the receiver operating characteristic curves (AUC). Results. There was a significant difference between the mean value of each component of GCS as well as the total GCS between patients with and without complication. Discrimination was best for GCS (AUC: 0.933 ± 0.020) and verbal (0.932 ± 0.021), followed by motor (0.911 ± 0.025), then eye (0.89 ± 0.028). Conclusions. Admission GCS and its components seem to be valuable in outcome prediction of patients with mixed drug poisoning

Load measurement of in-service marine structures to influence their design.

Current methods to predict hydrodynamic loads rely either on oversimplified and semiempirical methods or the use of numerical simulation and analysis techniques such as Finite Element Analysis (FEA) or Boundary Element Analysis (BEA). These methods are conservative which results in the over-design of these craft so they are heavier and slower than they could otherwise be. Better understanding of load intensities will inform the design process of marine structures and could result in lighter and more efficient designs. This research investigates the possibility of solving these problems employing artificial intelligence (AI) as an alternative to the current methods. Few studies have applied Artificial Intelligence to the design of marine structures. Detailed review of the past and present research shows that AI and in particular Artificial Neural Networks (ANN) can be used as an inverse problem solver when there are no closed form relationships that exist between the input and the output. An inverse approach is defined as the problem where response of the structure is known but the load that caused that response is unknown. In real problems/structures the response to a point load is experienced throughout the structure with different levels of intensities which is the link between the external load and these differential intensities. Determining this relationship will result in a unique solution without the knowledge of material constitutive laws, material properties and structure size or thickness. The aim of this investigation is to develop a real time in-service load measurement tool using an inverse approach. To achieve this, ANN, experimental techniques and FEA analysis are combined to form a hybrid inverse problem solver that can be trained to use structural response, such as strains at various locations, to predict the loads that caused them. The main objective of this research is to investigate the suitability of the proposed methodology for real time in-service load monitoring on large marine structures. The proposed system must be able to measure both steady-state as well as transient load such as equivalent slamming load. The outcome of this investigation was successful prediction of the external loads in terms of their approximate location and load intensities. The only disadvantage of this method is that the solver requires training and can only learn from cases that it has been subjected to. However, once the system is trained it can predict both static and dynamic loads quickly and accurately

Investigation of the quasi-free domain in deuteron-deuteron break-up using spin observables

Precision measurements of vector and tensor analyzing powers of the 2H(d, dp)n break-up process for configurations in the vicinity of the quasi-free scattering regime with the neutron as spectator are presented. These measurements are performed with a polarized deuteron-beam with an energy of 65MeV/nucleon impinging on a liquid-deuterium target. The experiment was conducted at the AGOR facility at KVI using the BINA 4π-detection system. Events for which the final-state deuteron and proton are coplanar have been analyzed and the data have been sorted for various momenta of the missing neutron. In the limit of vanishing neutron momentum and at large deuteron-proton momentum transfer, the data agree well with the measured and theoretically predicted spin observables of the elastic deuteronproton scattering process. The agreement deteriorates rapidly with increasing neutron momentum and/or decreasing momentum transfer from the deuteron beam to the outgoing proton. This study reveals the presence of a significant contribution of final-state interactions even at very small neutron momenta

Fabrication and Characterization of Rutile TiO 2 Nanocrystals by Water Soluble Precursor

In this research, TiO 2 nanoparticles were synthesized by a simple wet chemical method. TiCl 4 was used as precursor in hydrogen peroxide and ethanol. The TiO 2 nanoparticles were characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray diffraction (XRD), electron dispersive spectroscopy (EDS) and UV-Vis spectrophotometer. The particle size of the as-synthesized TiO 2 was estimated by XRD and TEM analyses in the range of 5-10 nm. The SEM images showed that the size of sphere-like shaped nanoparticles decrease with increasing annealing temperature. The prepared TiO 2 nanoparticles were characterized for phase composition, using X-ray diffractometry. The crystal structure of the nanoparticles after annealing was measured by XRD analysis. It was realized that phase transition from anatase to rutile occurs after heat treatment at 600 °C. The particle size of the annealed sample was also calculated about 20 nm by XRD analysis. The EDS spectrum showed peaks of titanium and oxygen with fewer impurities. The UVVis spectrum showed anatase and rutile phase at wavelength about 375 nm (E g = 3.30 eV) and 470 nm (E g = 2.63 eV) for as-prepared TiO 2 and annealed TiO 2 nanoparticles respectively

Morgan-Morgan-NUT disk space via the Ehlers transformation

Using the Ehlers transformation along with the gravitoelectromagnetic approach to stationary spacetimes we start from the Morgan-Morgan disk spacetime (without radial pressure) as the seed metric and find its corresponding stationary spacetime. As expected from the Ehlers transformation the stationary spacetime obtained suffers from a NUT-type singularity and the new parameter introduced in the stationary case could be interpreted as the gravitomagnetic monopole charge (or the NUT factor). As a consequence of this singularity there are closed timelike curves (CTCs) in the singular region of the spacetime. Some of the properties of this spacetime including its particle velocity distribution, gravitational redshift, stability and energy conditions are discussed.Comment: 18 pages, 5 figures, RevTex 4, replaced with the published versio

Comprehensive measurements of cross sections and spin observables of the three-body break-up channel in deuteron-deuteron scattering at 65 MeV/nucleon

Detailed measurements of five-fold differential cross sections and a rich set of vector and tensor analyzing powers of the 2H(d; dp)n break-up process using polarized deuteron-beam energy of 65 MeV/nucleon with a liquid-deuterium target are presented. The experiment was conducted at the AGOR facility at KVI using the BINA 4Pi-detection system. We discuss the analysis procedure including a thorough study of the systematic uncertainties. The results can be used to examine upcoming state-of-the-art calculations in the four-nucleon scattering domain, and will, thereby, provide further insights into the dynamics of three- and four-nucleon forces in few-nucleon systems. The results of coplanar configurations are compared with the results of recent theoretical calculations based on the Single-Scattering Approximation (SSA). Through these comparisons, the validity of SSA approximation is investigated in the Quasi-Free (QF) region.Comment: 33 pages, 30 figure