Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved

Experimental Investigation of the Hyperfine Structure of Tm I with Fourier Transform Spectroscopy Part B: in the NIR wavelength range from 700 nm to 2250 nm

In this study, we investigated the hyperfine structure of 43 spectral lines of atomic thulium. We analyzed Fourier-transform spectra in the wavelength range from 700 nm to 2250 nm, which corresponds to the wavenumber range from 14300 cm-1 to 4440 cm-1, respectively. The excited thulium atoms were generated in a hollow-cathode lamp. As a result of this investigation, the magnetic-dipole hyperfine constant A of 17 fine structure levels have been determined experimentally, 14 of them for the first time. The magnetic-dipole hyperfine constant values of the three remaining levels, reported in the literature, differed significantly from the results of our determination.Comment: 12 pages, 6 gigure

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N?-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detai

Global overview of the management of acute cholecystitis during the COVID-19 pandemic (CHOLECOVID study)

Background: This study provides a global overview of the management of patients with acute cholecystitis during the initial phase of the COVID-19 pandemic. Methods: CHOLECOVID is an international, multicentre, observational comparative study of patients admitted to hospital with acute cholecystitis during the COVID-19 pandemic. Data on management were collected for a 2-month study interval coincident with the WHO declaration of the SARS-CoV-2 pandemic and compared with an equivalent pre-pandemic time interval. Mediation analysis examined the influence of SARS-COV-2 infection on 30-day mortality. Results: This study collected data on 9783 patients with acute cholecystitis admitted to 247 hospitals across the world. The pandemic was associated with reduced availability of surgical workforce and operating facilities globally, a significant shift to worse severity of disease, and increased use of conservative management. There was a reduction (both absolute and proportionate) in the number of patients undergoing cholecystectomy from 3095 patients (56.2 per cent) pre-pandemic to 1998 patients (46.2 per cent) during the pandemic but there was no difference in 30-day all-cause mortality after cholecystectomy comparing the pre-pandemic interval with the pandemic (13 patients (0.4 per cent) pre-pandemic to 13 patients (0.6 per cent) pandemic; P = 0.355). In mediation analysis, an admission with acute cholecystitis during the pandemic was associated with a non-significant increased risk of death (OR 1.29, 95 per cent c.i. 0.93 to 1.79, P = 0.121). Conclusion: CHOLECOVID provides a unique overview of the treatment of patients with cholecystitis across the globe during the first months of the SARS-CoV-2 pandemic. The study highlights the need for system resilience in retention of elective surgical activity. Cholecystectomy was associated with a low risk of mortality and deferral of treatment results in an increase in avoidable morbidity that represents the non-COVID cost of this pandemic

DFT/B3LYP ve DFT/M06-2X metotları ile titreşimsel, geometriksel ve HOMO/LUMO/MEP analizleri: 3-Amino-1,2,4-triazole

3-amino-1,2,4-triazole molekülünün teorik olarak hesaplanmış modları ve optimize yapı parametreleri (bağ uzunlukları ve bağ açıları) DFT-Yoğunluk Fonksiyon Teorisi (2 önemli metot için) 6-311++G(d,p) baz setini kullanarak hesaplandı. Tüm verilerimizi Gaussian 09W programını kullanarak hesapladık. İncelenen bileşiğin titreşimsel frekans ve teorik yapı değerlerinin deneysel değerlerle tutarlı sonuçlar verdiği gözlendi. Optimize geometrik parametrelerin (bağ uzunlukları ve bağ açıları) ve hesaplanmış frenkansların deneysel değerlerden biraz saptığını sonucuna varabiliriz. Çünkü teorik hesaplamalarda, gaz fazında izole bir molekül olduğunu farz ederiz. Fakat deneylerde gerçekte molekül katı fazdadır. Bu nedenle iç ve moleküller arası etkileşmeler gerçek durumdan izoledir. Özet olarak, bu çalışma gelecekteki spektroskopi ve diğer ilgili çalışmalara destek sağlayacaktır

Comparison of the physiological responses and time-motion characteristics of young soccer players in small-sided games: The effect of goalkeeper

Köklü, Y, Sert, Ö, Alemdaroʇlu, U, and Arslan, Y. Comparison of the physiological responses and time-motion characteristics of young soccer players in small-sided games: The effect of goalkeeper. J Strength Cond Res 29(4): 964-971, 2015 - The purpose of this study was to investigate the effect of "with goalkeeper" (SSG with) and "without goalkeeper" (SSG without) conditions on players' physiological responses and time-motion characteristics in small-sided games. Sixteen young soccer players (age: 16.5 ± 1.5 years; height: 175.5 ± 5.2 cm; body mass: 63.0 ± 6.9 kg; training experience: 6.3 ± 1.3 years) participated in 2 different 2-a-side, 3-a-side, and 4-a-side games: SSG with and SSG without. The players underwent anthropometric measurements (height and body mass) followed by the Yo-Yo intermittent recovery test (level 1). Then they played 2-a-side, 3-a-side, and 4-a-side SSG with and SSG without soccer-specific SSGs in random order at 2-day intervals. Heart rate (HR) responses and distance covered in different speed zones (walking [WLK, 0-6.9 km·h -1 ], low-intensity running [LIR, 7.0-12.9 km·h -1 ], moderate-intensity running [MIR, 13.0-17.9 km·h -1 ], and high-intensity running [HIR, >18 km·h -1 ]) were measured during the SSGs, whereas the rating of perceived exertion (RPE) and blood lactate (La -) were determined at the end of the last bout of each SSG. During the SSG without players showed higher %HR, La -, and RPE (p ≤ 0.05), greater distance covered in LIR, MIR, HIR, and total distance (p ≤ 0.05) compared with the SSG with during the 2-a-side, 3-a-side, and 4-a-side games. The results of this study suggest that both SSG with and SSG without could be used for the physiological adaptations required for soccer-specific aerobic endurance. However, if coaches want both higher physiological responses and greater distance covered in the intensity running zone from their teams, SSG without should be organized. In addition, this study also suggests that smaller format games (i.e., 2-a-side) may promote some anaerobic adaptations for youth soccer players. © 2015 National Strength and Conditioning Association

Synthesis, DFT Study, Molecular Docking and Drug- Likeness Analysis of the New Hydrazine-1-Carbothioamide, Triazole and Thiadiazole Derivatives: Potential Inhibitors of HSP90

In this research, the new hydrazine-1-carbothioamides (IC32and IC34) having unsubstituted benzimidazole skeleton wereconverted to 1, 2, 4-triazole derivatives (IC42 and IC44) by Ncyclizationreaction using the microwave-assisted synthesismethod in the basic medium with high efficiency in a shorttime. 2-Amino-1,3,4-thiadiazole derivatives (IC52 and IC54)were obtained from the carbothioamides in the acidic mediumby S-cyclization using the conventional method. The structureof all compounds was confirmed by FT-IR, 1HNMR, and 13CNMRspectroscopic techniques. The optimized structures, theoreticalNMR shielding values in DMSO-d6 solvent, the frontier molecularorbital, molecular electrostatic potential, and non-linearoptical properties of these molecules were calculated in theGaussian 09 W package program by using DFT method/B3LYPfunction and 6-311+ +G (d, p) basis set. All calculations exceptNMR calculations were performed in the gas phase and theobtained results were interpreted within the related sections.The discovery of new drugs is of great importance in combatinghealth problems and improving the quality of human life.In the light of this information, molecular docking withAutodock Vina and physicochemical calculations with theSwissADME server were performed at the end of the article.Therefore, the inhibiting potential of the ligands containingdifferent groups in their structure was investigated for the firsttime in this study.</p