IR Values Research Articles

A Simple Model of the Radio–Infrared Correlation Depending on Gas Surface Density and Redshift

We introduce a simple parametric model of the radio–infrared correlation (i.e., the ratio between the IR luminosity and the 1.4 GHz radio luminosity, q IR) by considering the energy loss rate of high-energy cosmic-ray (CR) electrons governed by radiative cooling (synchrotron, bremsstrahlung, inverse Compton scattering), ionization, and adiabatic expansion. Each process of CR electron energy loss is explicitly computed and compared to each other. We rewrite the energy loss rate of each process to be dependent on the gas surface density and redshift using the relevant scaling relations. By combining each energy loss rate, the fraction of the synchrotron energy loss rate is computed as a function of gas surface density and redshift and used to extrapolate the well-established “local” radio–infrared correlation to the high-redshift Universe. The locally established q IR is reformulated to be dependent upon the redshift and the gas surface density and applied for understanding the observed distribution of the radio–infrared correlation of high-redshift galaxies in I. Delvecchio et al. Our model predicts that the q IR value is anticorrelated with gas surface density and the redshift dependency of the q IR value changes by the gas surface density of galaxies, which captures the observed trend of q IR values for stellar-mass-selected star-forming galaxies with a minimal impact of radio–infrared selection bias.

Evaluation of a low-cost portable NIRS device for monitoring muscle ischemia.

The main objective of this study is to evaluate the low-cost, open-source HEGduino device as a tissue oximetry monitor to advance the research of somatic NIRS monitoring. Specifically, this study analyzes the use of this portable functional NIRS system for detecting the cessation of blood flow due to vascular occlusion in an upper limb.19 healthy patients aged between 25 and 50 were recruited and monitored using HEGduino device. Participants underwent a vascular occlusion test on one forearm. Raw values collected by HEGduino as well as the processed variables derived from the measurements were registered. Additional variables to characterize the signal noise during the tests were also recorded.The results of the data distribution curves for all the subjects in the study accurately detected the physiological events associated with transient tissue ischemia. The statistical analysis of the recorded data showed that the difference between the baseline values recorded by the red led (RED) and its normalized minimum variable was always different from zero (p < 0.014). Furthermore, the difference between the normalized baseline values recorded by the infrared led (IR) and the corresponding normalized minimum value was also different from zero (p < 0.001). The R-squared coefficient of determination for the noise variables considered in this study on the normalized RED and IR values was 0.08 and 0.105, respectively.The study confirms the potential of HEGduino system to detect an interruption of the blood flow by means of variations in regional tissue oxygen saturation. This study demonstrates the potential of the HEGduino device as a monitoring alternative to advance the study of the applicability of NIRS in muscle tissue oximetry.

EFFECTS OF VERY LOW CALORIE KETOGENIC DIET VS SLEEVE GASTRECTOMY ON CARDIO–METABOLIC PROFILE IN PATIENTS WITH OBESITY

Abstract Background Obesity is a complex, multifactorial disease with deleterious effects on cardiac function. Currently, the obesity treatment is one of the most difficult challenges. Very low calorie ketogenic diet (VLCKD) has been proposed as an effective intervention for obesity. Furthermore, hyperketonemia induced by VLCKD is associated with beneficial cardiovascular effects. On the other hand, sleeve gastrectomy (SG) has been proven to be the most effective long–term weight management treatment. However, to date, it is still unclear whether the positive effects of SG on cardiovascular disease are mediated only by weight loss. Aim To evaluate the changes in anthropometric and metabolic parameters and in cardiac structure and function after treatment with SG or VLCKD. The results obtained in the two groups have been compared to verify if, in the short time, there were differences between these two treatments. Methods Twenty obese patients were enrolled. All the patients underwent a complete anthropometrical evaluation, laboratory determinations and echocardiogram evaluation. Ten patients have been treated with SG and 10 with VLCKD. The two group were comparable for weight loss: –26 kg (28%) after 3 months in patients treated with VLCKD and –25 kg (27.5%) after 6 months in patients treated with SG. Results An improvement in the anthropometric and metabolic profile was observed in all the patients. There were significant improvements in cardiovascular risk factors, including total cholesterol levels, triglyceridis, fasting glycemia, systolic and diastolic blood pressure, serum uric acid and HOMA–IR values. Similarly, the echocardiogram evaluation showed, in both groups of treatment, a reduction of the end–diastolic left ventricular volume, a reduction of the end–systolic left ventricular volume and a reduction of interventricular septal thickness and posterior wall thickness. Furthermore, an increase in the Ejection Fraction has been observed. No significantly differences between two groups were observed. Interestingly, in patients in treatment with VLCKD, a significant change in the global myocardial work efficiency (GWE) was observed. Conclusion Our data showed that VLCKD and SG have the potential to protect cardiometabolic health and myocardial remodeling in obese patients. VLCKD is a promising lifestyle intervention that can be used to prevent or treat cardiovascular disease. However, its effectiveness in the medium to long term must be evaluated.

Normative measurements of orbital structures on magnetic resonance images; a cross-sectional study with mini review of the literature.

Awareness of normative values of extra orbital structures would provide useful information to interpret the radiological images better and use them for diagnostic purposes. This study aimed to reveal the average values of major extraocular structures measured on magnetic resonance images. In this retrospective cross-sectional study, magnetic resonance (MR) images of 256 orbits of 128 patients were re-interpreted regarding the measurements of major orbital structures. Extraocular muscles, superior ophthalmic vein, and optic nerve-sheath complex were measured on orbital MR images of these patients. The data distributions were presented by box-plot analyses for each parameter, and the measurement results were analyzed regarding gender and age groups. Lateral rectus muscle thickness (LR), inferior rectus muscle thickness (IR), globe position (GP), and interzygomatic line (IZL) values were higher in the male group than in the female group (p values were < 0.001, 0.003, 0.020, and < 0.001 respectively). LR, the thickness of the superior group muscles (SUP GR), IR, superior oblique muscle thickness (SOBL), and the thickness of optic nerve-sheath complex (ON) values indicated a significant relationship between age groups. There was a significant, positive, and low-level correlation between age and LR, SUP GR, and IR values (p values were < 0.001, 0.001, and < 0.001, respectively). This study provides quantitative data on normative values of orbital structures with gender and age group comparisons. Clinicians or surgeons can easily use the measured values to gather diagnostic information from the orbital region.

Isolated first hour hyperglycemia in oral glucose tolerance test is associated with insulin resistance

Aims: To investigate metabolic and hemogram derived inflammatory markers in patients with isolated hyperglycemia on 1st hour of oral glucose tolerance test. Methods: The subjects undergone 75 g OGTT for any reason were enrolled to the present retrospective cross sectional study. Plasma glucose, insulin and hemogram derived inflammatory markers, including mean platelet volume (MPV), neutrophil to lymphocyte ratio (NLR), and platelet to lymphocyte ratio (PLR) of the subjects in isolated hyperglycemia group compared to those in healthy controls. Results: Mean PLR of the isolated hyperglycemia and control groups were 106.4±28.8% and 121.4±38%, respectively (p=0.043). Mean HOMA–IR values of patients and controls were 4.09±2.84 and 3.02±2.2, respectively (p=0.027). Plasma glucose at 1st hour was significantly correlated with fasting insulin (r=0.286; p=0.018) and HOMA-IR (r=0.32; p=0.007). Conclusion: We think that isolated 1st hour hyperglycemia in OGTT should not be classified as normal since it is associated with increased fasting insulin and HOMA-IR levels. However, studies with larger cohort are needed to confirm our results

Results of a Study on the Impact of Surface Ozone Concentration on the Spread of COVID-19 in Tbilisi

The results of a study of the influence of diurnal values of surface ozone concentration (SOC) on the infection positivity rate with coronavirus COVID-19 (IR) of the population of Tbilisi from October 8, 2020 to May 31, 2021 are presented. It was found that IR values are inversely correlated with SOC. For example, at ozone concentrations from 0 to 20 mcg/m3 values of COVID-19 Infection Rate on average was 18.5 %, whereas with SOC values from 80 to 100 mcg/m3 – only 2.3%. Connection daily values of IR with SOC has an inverse linear form. IR = -0.2307·SOC + 20.543 for individual cases; IR = -0.2113·SOC + 19.756 for averaged values of IR in different ranges of SOC values.

“A Cross Sectional Study on Association between Serum Vitamin D Status and Insulin Resistance in Polycystic Ovarian Syndrome”

Polycystic ovarian syndrome is a common cause of ovarian dysfunction in women with anovulation world wide.50-70% of patients with PCOS exhibit metabolic abnormalities, including poor glucose tolerance and hyperinsulinemia. The prevalence of vitamin D deficiency in women with PCOS is about 67-85 per cent, with serum concentrations of 25(OH) D &lt;20 ng/ml. It is suggested that there is an association between serum levels of vitamin D and metabolic parameters in women with PCOS, including fasting glucose levels, fasting insulin, insulin resistance, high blood pressure, lipid disorders, obesity, fertility and other clinical and laboratory- related parameters associated with PCOS. Given the high prevalence of vitamin D deficiency in the south Indian population, less number of studies, inconclusive studies, especially in the population of women with PCOS, as well as evidence from recent studies indicating a link between vitamin D levels with lab parameters, this study aimed to assess the relationship between vitamin D deficiency and insulin resistance in PCOS. Pearsons correlation showed 0.034 between HOMA IR and vitamin d levels indicating that vitamin d deficiency is associated with more HOMA IR values, the more insulin resistance. Pearsons correlation showed 0.05 between fasting insulin levels and vitamin d levels indicating the vitamin d deficiency is associated with more fasting insulin levels, the more insulin resistance. No significant relation is seen with fasting glucose insulin levels (Pearsons correlation value &gt;0.05). In the study, it was found that a high percentage of PCOS women were vitamin D deficient. The study also showed a significant difference in the values of some clinical and metabolic parameters such as waist circumference, fasting insulin, HOMA-IR, BMI between PCOS women with and without vitamin D deficiency; however, no linear correlation was found between serum levels of vitamin D and baseline variables, except for HOMA IR values, fasting insulin levels, BMI, G120. In conclusion, our data confirm an association between vitamin D deficiency and Insulin resistance in patients with PCOS. Thus, vitamin D supplementation could be a beneficial treatment of PCOS women to abolish insulin resistance and regulate menstrual irregularities.

Minerals and Trace Elements Profile of Apparently Healthy Horses in Ibadan ‎Polo Club, Oyo State, Nigeria

Roles of trace elements and minerals in the overall performance, health and wellbeing of horses cannot be underestimated vis a viz deleterious effects on normal functioning of living organisms posed by prolonged exposure to toxic metals. We evaluated the levels of some minerals and trace elements and compared these parameters among different breed, age and gender. Forty-six apparently healthy horses in Ibadan Polo Club, Ibadan, Nigeria were used for this study. Minerals and trace elements analyses were performed using the inductively coupled plasma optical emission spectrometry (ICP-OES) (Varian Vista Pro®, Varian Medical Systems, Inc., California, USA) and inductively coupled plasma mass spectrometry (ICP-MS) (Varian 820 MS®, Varian Medical Systems, Inc., California, USA). Student’s T-test was applied to establish differences in the values of minerals and trace elements in relation to breed, gender, and age. The results revealed statistically significant differences in the levels of Magnesium (Mg), Iron (Fe), and Iodine (I) and in the level of Silicon (Si), Chromium (Cr), and Iridium (Ir) in minerals and trace elements respectively with significantly higher values in Sudanese compared to Cross-bred horses. Mg, Fe, I, Cr, and Ir values were significantly higher in Mares compared to Stallion. Fe, I, Si, Mo and Cr values were significantly higher in young horses than in adult horses. Conclusively, significant variations were observed in the minerals and trace elements values regarding breed, sex, and age of Horses in Nigeria. Regular supplements of minerals lick and trace elements are advised especially for Cross-bred, Stallion, and adult horses.

Poster 195: Retrospective Outcomes of Primary Rotator Cuff Repairs Involving Two or More Tendons

Poster 195: Retrospective Outcomes of Primary Rotator Cuff Repairs Involving Two or More Tendons

The Effect of Quinolones on Common Duckweed Lemna minor L., a Hydrophyte Bioindicator of Environmental Pollution.

Plant growth and the development of morphological traits in plants are inhibited under exposure to pharmaceuticals that are present in soil and water. The present study revealed that moxifloxacin (MOXI), nalidixic acid (NAL), levofloxacin (LVF) and pefloxacin (PEF) at concentrations of >0.29, >0.48, >0.62 and >1.45 mg × L-1, respectively, inhibited the growth (Ir) of duckweed plants and decreased their yield (Iy). In the current study, none of the tested quinolones (QNs) at any of the examined concentrations were lethal for common duckweed plants. However, at the highest concentration (12.8 mg × L-1), LVF increased Ir and Iy values by 82% on average and increased the values of NAL, PEF and MOXI by 62% on average. All tested QNs led to the loss of assimilation pigments. In consequence, all QNs, except for LVF, induced changes in chlorophyll fluorescence (Fv/Fm), without any effect on phaeophytinization quotient (PQ) values. The uptake of NAL, MOXI, LVF by Lemna minor during the 7-day chronic toxicity test was directly proportional to drug concentrations in the growth medium. Nalidixic acid was absorbed in the largest quantities, whereas in the group of fluoroquinolones (FQNs), MOXI, LVF and PEF were less effectively absorbed by common duckweed. This study demonstrated that biosorption by L. minor occurs regardless of the plants' condition. These findings indicate that L. minor can be used as an effective biological method to remove QNs from wastewater and water and that biosorption should be a mandatory process in conventional water and wastewater treatment.

2-(3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-yl-Azomethine)-Phenyl Cinnamate: Theoretical and Experimentical Properties

In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. Finally, 1H-NMR and 13C-NMR spectral values according to GIAO method was calculated in gas phase and in DMSO solvent. Theoretically and experimentally values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The calculated and experimental results were exhibited a very good agreement.

Theoretical (B3lyp) and Spectroscopic (Ft-Ir, 1h-Nmr and 13c-Nmr) Investigation of 2- Methoxy-6-[(3-(P-Methylbenzyl)-4,5-Dihydro-1h-1,2,4-Triazol-5-One-4-Yl)-Azomethin]-Phenyl Benzoate

Density functional theory (DFT) is an inexpensive approach used to study the molecular structure, many theoretical properties, biological activities and electronic properties of simple and complex compounds. In this study, the all quantum chemical studies of 2-Methoxy-6-[(3-(p-methylbenzyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl)-azomethin]-phenyl Benzoate molecule were calculated using the DFT(B3LYP) method with 6-311++G(d,p) basis set. For use in all these computational processes, initially the molecule was optimized. Thus, the most stable state of atoms was reached. Then, the calculations of carbon-13 and proton-NMR isotropic shift values were performed in the solvent (DMSO) and gaseous with "the gauge-independent atomic orbital" (GIAO). Infrared (FT-IR) vibration frequency values were calculated from the Veda4f program. The theoretical vibration frequency values were compared with the experimental IR values. Experimental data obtained from the literature. In addition, the electronic properties (chemical hardness and softness, ionization potential (I), electronegativity (χ), electron affinity (A), electrophilic and nucleophilic index), ΔEg energy gap, HOMO-LUMO energies, the geometric properties (bond angle and length), the thermodynamic properties (thermal capacity (CV), entropy (S), thermal energy (E), dipole moment, mulliken atomic charge values, molecular electron potential (MEP), total density and contour surface maps and the total energy of the molecule were determined.

Chemical Constituents and Effect of Ethanol Leaf Extract of Hibiscus articulatus Hochst. ex A. Rich. (Malvaceae) on Glucose- and Streptozotocin-Induced Hyperglycaemia using Wistar Rats

Hibiscus articulatus is an herbaceous plant that is consumed over decades as diet, in management stomach pain and diabetes in north central Nigeria. The aim of the study is to determine the chemical constituents and evaluate the effect of ethanol leaf extract of Hibiscus articulatus (ELEHA) on glucose- and streptozotocin-induced hyperglycaemia using Wistar rats. Preliminary phytochemical screening, proximate and gas chromatography-mass spectrophotometric (GC-MS) analyses was conducted on ELEHA. Acute toxicity, blood glucose levels of ELEHA in Wistar rats was evaluated using; glycaemic index (GI) test, oral glucose tolerance test (OGTT) and streptozotocin-induced hyperglycaemia test. Secondary metabolites; alkaloids, tannins, saponins, flavonoids, triterpenes and primary metabolites; carbohydrates, proteins and fats, were present in ELEHA. Ascorbic acid, linoleic acid, coumaran, phytol hexadecanoic acid are some chemical constituents present in ELEHA. The oral median lethal dose was estimated to be &gt; 5000 mg/kg body weight in rats. The glycaemic index and glycaemic load of ELEHA were calculated to be 41.60 % and 17.83 respectively. There was significant (p &lt; 0.05) decrease in the blood glucose level (250 and 500 mg/kg of ELEHA administered) in OGTT and streptozotocin-induced hyperglycaemia test compared with diabetic group. Superoxide dismutase, catalase, malondialdehyde and glutathione reductase were evaluated however, only superoxide dismutase levels (250 and 500 mg/kg) were significantly (p &lt; 0.05) increased. Moreso, the level of low density lipoprotein (125 mg/kg) and HOMA IR values (125 and 250 mg/kg) were significantly (p &lt; 0.05) decreased when compared with diabetic group. In summary, the ethanol leaf extract of Hibiscus articulatus possesses important phytochemicals with anti-hyperglycaemic activity on Wistar rats.

Alterations in Microbiota and Metabolites Related to Spontaneous Diabetes and Pre-Diabetes in Rhesus Macaques.

Spontaneous type 2 diabetes mellitus (T2DM) macaques are valuable resources for our understanding the pathological mechanism of T2DM. Based on one month’s fasting blood glucose survey, we identified seven spontaneous T2DM macaques and five impaired glucose regulation (IGR) macaques from 1408 captive individuals. FPG, HbA1c, FPI and IR values were significant higher in T2DM and IGR than in controls. 16S rRNA sequencing of fecal microbes showed the significantly greater abundance of Oribacterium, bacteria inhibiting the production of secondary bile acids, and Phascolarctobacterium, bacteria producing short-chain fatty acids was significantly lower in T2DM macaques. In addition, several opportunistic pathogens, such as Mogibacterium and Kocuria were significantly more abundant in both T2DM and IGR macaques. Fecal metabolites analysis based on UHPLC-MS identified 50 differential metabolites (DMs) between T2DM and controls, and 26 DMs between IGR and controls. The DMs were significantly enriched in the bile acids metabolism, fatty acids metabolism and amino acids metabolism pathways. Combining results from physiochemical parameters, microbiota and metabolomics, we demonstrate that the imbalance of gut microbial community leading to the dysfunction of glucose, bile acids, fatty acids and amino acids metabolism may contribute to the hyperglycaemia in macaques, and suggest several microbes and metabolites are potential biomarkers for T2DM and IGR macaques.

Increased basal insulin sensitivity in late pregnancy in women carrying a male fetus: a cohort study

BackgroundIt has been suggested that fetal sex may be able to modify maternal metabolism and physiology during pregnancy. Recently pregnant women carrying a male fetus were reported to be more insulin sensitive than those carrying females, although related evidence is inconsistent.MethodsIn this study we administered a 75 g oral glucose tolerance test at around week 28 of pregnancy in 813 pregnant women from a contemporary birth cohort (the Cambridge Baby Growth Study), derived surrogate indices of insulin secretion and sensitivity, and related them to the fetal sex.ResultsCarrying a male fetus was associated with lower fasting glucose (difference in mean concentrations ≈ 0.1 mmol/L; β′ = 0.063; p = 0.02) and insulin (≈ 1.1 pmol/L; β′ = 0.075; p = 0.01) concentrations but not with post-load glucose or insulin concentrations. Male fetal sex was also associated with lower HOMA IR (≈ 1.08 units; β′ = 0.071; p = 0.02) and higher QUICKI (≈ 1.06 units; β′ = 0.080; p = 0.007) values suggesting increased basal insulin sensitivity. There were no differences in indices of insulin secretion, except for the insulin disposition index which was higher in women carrying a male fetus (≈ 1.15 units; β′ = 0.090; p = 0.007). Birth weights were higher in male offspring.ConclusionsWomen carrying a male fetus were relatively more insulin sensitive in the fasting state and secreted more insulin relative to this degree of insulin sensitivity. These results are consistent with the idea that the fetal sex may be able to modify the maternal glucose-insulin axis.

Theoretical (6-311G(d,p)/ 3-21G) and Spectroscopic (13C/ 1H-NMR, FT-IR) Analyses pf 3-Propyl-4-[3-(2-Methylbenzoxy)-Benzylidenamino]-4,5-Dihydro-1h-1,2,4-Triazol-5-One Molecule

The molecule was studied with the method Density Functional Theory (DFT) using two different the basis sets (6-311G(d,p)/ 3-21G) in the Gaussian 09W program. First, the most stable three-dimensional shape of the molecule was determined with the GaussView5.0 program (Dennington et al., 2009). Based on the structure of this optimized molecule,"spectroscopic properties"(FT-IR, 13C/ 1H-NMR), the electronic properties (electron affinity (A), ionization potential (I), electronegativity (χ), chemical hardness and softness, electrophilic and nucleophilic index), HOMO-LUMO energies and ΔEg energy, the geometric properties (bond length and angle) ve the thermodynamic properties (thermal energy (E), thermal capacity (CV), entropy (S)) were calculated with DFT/ 6-311G(d,p) and 3-21G. In addition, the total energy of the molecule, mulliken atomic charge values, dipole moment, molecular electron potential (MEP), total density and contour surface maps were determined. The electrophilic and nucleophilic regions of the structure were confirmed. Theoretical calculations of 13C/ 1H-NMR isotropic shift values were performed in gas phase and solvent (DMSO) acording to GIAO method and regression analyzes were by compare with experimental values of computational data. R2 values were calculated and regression graphs were created. FT-IR (Infrared) vibration frequency values were calculated from the Veda4f program. The theoretical vibration frequency values were compared with the experimental IR values. Experimental data obtained from the literature.

Effect of Nitrogen on Heat Flux to a Tungsten Target in He Plasma

Nitrogen (N2) gas was injected into the helium (He) plasma with a LaB6 cathode as an impurity to observe the variations of heat flux and the SOL heat flux width in the Divertor Plasma Simulator-2 (DiPS-2) device. The injection rate of N2 impurities was varied from 2.5% to 30% with a constant neutral pressure (~9 mTorr). To evaluate the plasma heat flux to a tungsten target, three diagnostic methods were used: (1) three thermocouples (TCs) were installed within the tungsten target to estimate the inner temperature of the tungsten, (2) an infrared (IR) camera detected the surface temperature of the tungsten; (3) a triple (electric) probe (TP) was used to determine the electron temperature (Te), plasma density (n0), and heat flux (q) of He plasma. With 30% N2 injection, a 20% decrease in Te and a 60% decrease in n0 were observed at the center of the plasma. The target temperature and heat flux also decreased with N2 seeding rate. The heat fluxes to the tungsten target deduced from the IR and TC methods produce higher values than those of the TP. The width of the heat flux transported from the main plasma to the scrape-off layer (SOL) heat flux width (λq) decreases with the impurity ratio; hence, the heat flux to the tungsten target.

Synthesis, spectral and theoretical (DFT) investigations of 4,6-diphenyl-6-hydroxy-1-{[(1Z)-1-phenyl ethylidene] amino}tetrahydropyrimidine-2(1H)-one

4,6-diphenyl-6-hydroxy-1-{[(1Z)-1-phenylethylidene]amino}tetrahydropyrimidine-2(1H)-one (PPEP), a member of pyrimidine derivatives which represents a broad class of compounds with a wide range of biological activities, was newly synthesized and its structural characterization was made by spectral measurements. Density Functional Theory (DFT) calculations at B3LYP and CAM-B3LYP functionals with 6–31G(d) level of theory were carried out to investigate spectral characteristics, stability, structural and electronic properties of the compound as well. For this purpose, rotational barrier, conformer, hydrogen bonding, Natural Bond Orbital (NBO), Frontier molecular orbital (HOMO-LUMO), Molecular Electrostatic Potential (MEP), Mulliken & APT & NBO population and normal vibrational analyses were performed for PPEP in this study. Two stable conformational isomers were obtained by potential energy surface scan (PES) calculations. PPEP shows amide ↔ imide tautomerism over transition state (TS). The amide forms are found more stable than the imide forms by ∼18–20 kcal/mol and require ∼47–49 kcal/mol for the transitions. The theoretical vibrational wavenumbers of the most stable conformer in the amide form were in good agreement with the experimental IR values having the RMS errors of 9.82 cm−1 and 13.38 cm−1, with the two methods and the new better scaling factors were obtained as 0.9614 and 0.9497 for B3LYP/6–31G(d) and CAM-B3LYP/6–31G(d) levels, respectively.

DFT Calculations and Total Antioxidant Capacity Studies of some Substituted Monodentate Salicylaldimines

Three substituted monodentate salicylaldimines namely 5-chloro-N-[(2- methoxy) phenyl] salicylaldimine [I], 5-chloro-N-[(4-chloro)phenyl]salicylaldimine [II] and 5-chloro-N-[(2-methyl-5-chloro)phenyl] salicylaldimine [III] were synthesized and characterized by elemental analysis, IR, UV, 1H and 13C NMR. Theoretical calculations were also performed on the optimized structures of the compounds. The IR, NMR and UV spectra of the compounds were calculated and the results compared with the corresponding experimental spectra to augment the structural elucidation. The calculated IR, NMR and UV values were in agreement with the experimental results. The total antioxidant capacities of the compounds were determined by phosphomolybdenum assay.

Procyanidin B1 and p‐Coumaric Acid from Highland Barley Grain Showed Synergistic Effect on Modulating Glucose Metabolism via IRS‐1/PI3K/Akt Pathway

Phenolic extract in highland barley grain has showed hypoglycemic effect, while little information is available about the active compounds and whether there exist additive or synergistic effect on modulating glucose metabolism. Procyanidin B1 (PB) and p-coumaric acid (CA) are the active compounds in highland barley grain and show synergistic effect on improving glucose uptake and glycogen synthesis by upregulating glucose transporter (GLUT4) and downregulating glycogen synthase kinase-3β (GSK-3β) protein expression, respectively. The mechanism may be attributed to target insulin receptor (IRβ) and regulate insulin receptor substrate-1 (IRS-1)/phosphatidylinositol 3-kinase (PI3K)/ protein kinase B (Akt) pathway. Furthermore, PB + CA exhibits synergistic effect on restoring glucose intolerance and insulin resistance, and improving hepatic glycogen synthesis in impaired glucose tolerance (IGT) mice. The postprandial blood glucose (PBG), homeostasis model assessment (HOMA)-IR values and serum insulin contents in PB + CA-treated IGT mice with dosage of 300mg kg-1 BW are reversed to normal levels. Additionally, PC + CA shows additive effect on inhibiting gluconeogenesis in vitro and in vivo. PB + CA in highland barley grain synergistically modulate glucose metabolism. These results may provide evidence of whole highland barley grain diet achieve superior effect on restoring IGT than isolated components.