Vibrational Spectroscopic [IR and Raman] Analysis and Computational Investigation [NMR, UV-Visible, MEP and Kubo gap] on L-Valinium Picrate

Abstract: In the present methodical study, FT-IR, FT-Raman and NMR spectra of the L-Valinium Picrate are recorded and the fundamental vibrational frequencies are tabulated and assigned. The Gaussian hybrid computational calculations are carried out by HF and DFT (LSDA, B3LYP and B3PW91) methods with 6-311++G(d,p) basis sets and the corresponding results are compared with experimental values. The existence of vanderwals interaction between L-Valine and picric acid is investigated. The Zwitterionic motion of hydrogen atom from phenol group of Picric acid to amino group of L-Valine is studied. The impact of this occurrence of motion in the molecular structure is also discussed. The vibrational sequence pattern of the weak interaction molecule is analyzed. Moreover, 13 C NMR and 1 H NMR are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra are simulated and the chemical shifts related to TMS are compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated HOMO and LUMO energies (kubo gap) are displayed in the figures which show that the occurring of charge transformation within the molecule. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability is also discussed

Limonene and BEZ 235 induce apoptosis in COLO-320 and HCT-116 colon cancer cells

Deregulated apoptosis is the hall mark of many cancers, therefore every defect in apoptosis pathway could be a potential target for cancer treatment.The anticancer mechanism of limonene could be multifactorial. However, induction of apoptosis in cancer cells is proposed as the predominant mechanism in several of preclinical studies. Therefore, we determined to investigate the role of apoptosis in the anticancer activity of limonene and BEZ235 combination in COLO-320 and HCT-116 colon cancer cells. Cells after treatments were assessed for apoptosis by DAPI staining for fluorescent microscopic examination of apoptotic cells, estimation of caspases activities, Bcl-2 family proteins in addition to cell cycle analysis by flowcytometry. Results show that both drugs induced apoptosis as demonstrated by increased caspases activity, significant alterations in pro and anti-apoptotic proteins of Bcl-2 family in promoting apoptosis and cell cycle arrest at G1 phase. Over all, it is indicated that limonene and BEZ exerted anticancer activity is mediated through induction of apoptosis involving mitochondria mediated intrinsic death pathway in the selected CRC cells

Global age-sex-specific mortality, life expectancy, and population estimates in 204 countries and territories and 811 subnational locations, 1950–2021, and the impact of the COVID-19 pandemic: a comprehensive demographic analysis for the Global Burden of Disease Study 2021

Background: Estimates of demographic metrics are crucial to assess levels and trends of population health outcomes. The profound impact of the COVID-19 pandemic on populations worldwide has underscored the need for timely estimates to understand this unprecedented event within the context of long-term population health trends. The Global Burden of Diseases, Injuries, and Risk Factors Study (GBD) 2021 provides new demographic estimates for 204 countries and territories and 811 additional subnational locations from 1950 to 2021, with a particular emphasis on changes in mortality and life expectancy that occurred during the 2020–21 COVID-19 pandemic period. Methods: 22 223 data sources from vital registration, sample registration, surveys, censuses, and other sources were used to estimate mortality, with a subset of these sources used exclusively to estimate excess mortality due to the COVID-19 pandemic. 2026 data sources were used for population estimation. Additional sources were used to estimate migration; the effects of the HIV epidemic; and demographic discontinuities due to conflicts, famines, natural disasters, and pandemics, which are used as inputs for estimating mortality and population. Spatiotemporal Gaussian process regression (ST-GPR) was used to generate under-5 mortality rates, which synthesised 30 763 location-years of vital registration and sample registration data, 1365 surveys and censuses, and 80 other sources. ST-GPR was also used to estimate adult mortality (between ages 15 and 59 years) based on information from 31 642 location-years of vital registration and sample registration data, 355 surveys and censuses, and 24 other sources. Estimates of child and adult mortality rates were then used to generate life tables with a relational model life table system. For countries with large HIV epidemics, life tables were adjusted using independent estimates of HIV-specific mortality generated via an epidemiological analysis of HIV prevalence surveys, antenatal clinic serosurveillance, and other data sources. Excess mortality due to the COVID-19 pandemic in 2020 and 2021 was determined by subtracting observed all-cause mortality (adjusted for late registration and mortality anomalies) from the mortality expected in the absence of the pandemic. Expected mortality was calculated based on historical trends using an ensemble of models. In location-years where all-cause mortality data were unavailable, we estimated excess mortality rates using a regression model with covariates pertaining to the pandemic. Population size was computed using a Bayesian hierarchical cohort component model. Life expectancy was calculated using age-specific mortality rates and standard demographic methods. Uncertainty intervals (UIs) were calculated for every metric using the 25th and 975th ordered values from a 1000-draw posterior distribution. Findings: Global all-cause mortality followed two distinct patterns over the study period: age-standardised mortality rates declined between 1950 and 2019 (a 62·8% [95% UI 60·5–65·1] decline), and increased during the COVID-19 pandemic period (2020–21; 5·1% [0·9–9·6] increase). In contrast with the overall reverse in mortality trends during the pandemic period, child mortality continued to decline, with 4·66 million (3·98–5·50) global deaths in children younger than 5 years in 2021 compared with 5·21 million (4·50–6·01) in 2019. An estimated 131 million (126–137) people died globally from all causes in 2020 and 2021 combined, of which 15·9 million (14·7–17·2) were due to the COVID-19 pandemic (measured by excess mortality, which includes deaths directly due to SARS-CoV-2 infection and those indirectly due to other social, economic, or behavioural changes associated with the pandemic). Excess mortality rates exceeded 150 deaths per 100 000 population during at least one year of the pandemic in 80 countries and territories, whereas 20 nations had a negative excess mortality rate in 2020 or 2021, indicating that all-cause mortality in these countries was lower during the pandemic than expected based on historical trends. Between 1950 and 2021, global life expectancy at birth increased by 22·7 years (20·8–24·8), from 49·0 years (46·7–51·3) to 71·7 years (70·9–72·5). Global life expectancy at birth declined by 1·6 years (1·0–2·2) between 2019 and 2021, reversing historical trends. An increase in life expectancy was only observed in 32 (15·7%) of 204 countries and territories between 2019 and 2021. The global population reached 7·89 billion (7·67–8·13) people in 2021, by which time 56 of 204 countries and territories had peaked and subsequently populations have declined. The largest proportion of population growth between 2020 and 2021 was in sub-Saharan Africa (39·5% [28·4–52·7]) and south Asia (26·3% [9·0–44·7]). From 2000 to 2021, the ratio of the population aged 65 years and older to the population aged younger than 15 years increased in 188 (92·2%) of 204 nations. Interpretation: Global adult mortality rates markedly increased during the COVID-19 pandemic in 2020 and 2021, reversing past decreasing trends, while child mortality rates continued to decline, albeit more slowly than in earlier years. Although COVID-19 had a substantial impact on many demographic indicators during the first 2 years of the pandemic, overall global health progress over the 72 years evaluated has been profound, with considerable improvements in mortality and life expectancy. Additionally, we observed a deceleration of global population growth since 2017, despite steady or increasing growth in lower-income countries, combined with a continued global shift of population age structures towards older ages. These demographic changes will likely present future challenges to health systems, economies, and societies. The comprehensive demographic estimates reported here will enable researchers, policy makers, health practitioners, and other key stakeholders to better understand and address the profound changes that have occurred in the global health landscape following the first 2 years of the COVID-19 pandemic, and longer-term trends beyond the pandemic

Synthesis, growth and characterization of a new non-linear-optical crystal: Copper cobalt thiocyanate

531-534The synthesis and growth of non-linear optical crystal, copper cobalt thiocyanate, CuCo(SCN)4 (CCTC) single crystals have been successfully carried out by slow evaporation technique using de-ionized water as solvent. The grown crystal is characterized by single crystal X-ray diffraction analysis, FTIR analysis, optical transmission spectral analysis and thermal analysis. The lower cut off wavelength of CCTC crystal occurs at 380 nm. The CCTC crystal exhibits good physicochemical stability up to 199.5°C. Test for second harmonic generation by the crystals of CCTC, using the method of Kurtz and Perry shows positive results

1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate

In the title hydrated salt, C4H10NO3+·C7H7O3S−·H2O, an intramolecular C—H...O hydrogen bond in the cation generates an S(6) loop. In the crystal, carboxyl-O—H...O(sulfonate), hydroxyl-O—H...O(sulfonate), water-O—H...O(sulfonate, hydroxyl) and ammonium-N—H...O(water, carbonyl) hydrogen bonds link the components of the asymmetric unit into supramolecular layers parallel to (001)

4-Methoxybenzylammonium nitrate

In the title salt, C8H12NO+·NO3−, the 4-methoxybenzylammonium cation lies in the mirror plane m of space group Pnma and is thus planar by symmetry. The nitrate anion is also planar by symmetry, with an N...;O group in the mirror plane and one O atom in a general position. The dihedral angle between the benzene ring and the planar nitrate anion is constrained to be exactly 90°, because of the relative special positions for both ions. In the crystal, the cations are connected to the anions by C—H...O, C—H...N, N—H...N and N—H...O hydrogen bonds. Further, the crystal structure also features two C—H...π interactions involving the benzene ring of the cation, forming a three-dimensional network

Synthesis, growth and characterization of zinc manganese thiocyanate crystal

394-397Single crystals of zinc manganese thiocyanate, ZnMn(SCN)4 (ZMTC) have been successfully synthesized and purity of materials has been increased by repeated recrystallization process. Single crystals have been grown by adopting the slow evaporation solution growth method using water as solvent at room temperature. The good quality single crystal has been harvested in a period of 2 months. Different characterization studies have been carried out for finding its suitability for device fabrications. From the single crystal X-ray diffraction, the crystal system was identified as tetragonal. The Fourier transform infrared spectrum of ZMTC has been recorded in the region 450-4000 cm−1 using KBr pellet technique to identify the presence of functional groups. From the thermal analysis, it was observed that the decomposing temperature of the grown crystal is more significant than comparing with the studies performed in the reported literature. The optical studies have been carried out and it is found that the tendency of transmission observed from the specimen with respect to the wavelength of light is practically more suitable for opto-electronic applications

4-Methylbenzylammonium chloride hemihydrate

In the title hydrated salt, C8H12N+·Cl−·0.5H2O, the water O atom lies on a crystallographic twofold axis. In the crystal, the cation, anion and water molecule are linked to one another via C—H...Cl, O—H...Cl, N—H...O and N—H...Cl hydrogen bonds. The crystal structure is further stabilized by two weak C—H...π interactions involving the benzene ring to form a three-dimensional network

Synthesis, growth and characterization of a new nonlinear optical material: 4-Phenylpyridinium hydrogen squarate (4PHS)

A novel organic non-linear optical organic single crystal of 4-phenylpyridinium hydrogen squarate (4PHS) has been synthesized and successfully grown from aqueous solutions by slow evaporation solution growth method. In the present investigation the title compound has been synthesized by taking equimolar quantity of 4-phenylpyridine and squaric acid and mixed thoroughly using double distilled water as the solvent. The prepared concentrated solution was placed in an undisturbed condition, and then the solution was periodically inspected. The good quality single crystals have been harvested in a time span of 3 weeks. Then the grown crystal was characterized as single crystal XRD, differential thermal analysis, thermogravimetric analysis, FTIR, UV-vis-NIR, SHG, H-1 NMR and C-13 NMR analyses, respectively. The observed results from the characterization analyses show its suitability for NLO applications when compared with some of the existing organic crystals. The relative second harmonic generation of this grown crystal was found to be five times higher than that of KDP crystal. The UV cut-off wavelength and decomposition temperature of this grown crystal were also comparatively better. H-1 NMR and C-13 NMR spectroscopic studies were employed to elucidate the structure of the grown specimen