HOMA Values Research Articles

CALCULATION of HOMA AND BIRD AROMATICITY INDICES, NLO and NBO PROPERTIES OF BENIDIPINE

Benidipine hydrochloride, being the derivate of 1,4-dihydropyridine is a calcium channel blocker antihypertensive drug. The aromaticity, natural bond orbital (NBO) and Nonlinear Optical (NLO) parameters properties of Benidipine (BEN) and BENHCl compounds were theoretically investigated using density functional theory (DFT) electronic structure method. Among the values of common aromaticity indices, the Harmonic Oscillator Aromaticity Model (HOMA) and BIRD's (Aromaticity Index) for electronic delocalization show that the aromaticity of the nitrophenyl group is higher in BEN and BENHCl compounds, and also the aromaticity in the gas phase is higher than that in water, octanol and DMF phase. In compound BEN, it was observed that as the dielectric constant of the medium increased, the aromaticity difference increased slightly. In the compound BEN, the correlation coefficient between HOMA values and aromatic fluctuation index (FLU), para delocalization index (PDI) and para-linear response (PLR) for the nitrophenyl group is higher than that the phenyl group. Donor-acceptor transitions, stabilization energies, intramolecular charge transfer were determined by natural population analyses. NLO parameters such as dipole moment, polarisibility and first order hyperpolarizability values of the BEN and BENHCl compound were also studied.

Insight into adiponectin gene impact on coronary artery disease from a polymorphism case-control study in Iraqi individuals

BackgroundCoronary artery disease (CAD) is a group of diseases caused by plaque formation in the wall of arteries supplying blood to the heart. Adiponectin (ADIPOQ) is an adipocytokine that controls carbohydrate and lipid metabolism, has anti-diabetic properties, and correlates well with cardio-metabolic risk. ADIPOQ gene polymorphism is reported to be associated with CAD in numerous populations. ObjectiveTo explore the impact of adiponectin gene polymorphism, rs2241766 T > G, rs1501299 G > T, rs17300539 G > A, rs266729 G > A, and rs822395 A > C SNPs, on the CAD in the Iraqi population. MethodsA case-control study of 317 healthy individuals and 302 CAD patients was conducted. Standard protocols for measuring serum lipid profile levels were followed. ADIPOQ and insulin levels were estimated using the ELISA method. Genotyping of ADIPOQ gene was carried out using the RFLP technique. ResultsGenotype assessment of rs2241766, rs1501299, rs266729, and rs17300539 SNPs under several inheritance models pointed out significant (P = 0.012–10−4) elevations of the variant alleles in CAD patients in comparison to the control group. The haplotype analysis of the five analyzed SNPs exhibited five disease-susceptible haplotypes; they were GTCGA (OR: 7.6, 95 % CI: 2.55–21.76), TGCAA (P = 0.013), TGGGA (P = 0.046), TGGAA (P = 0.017), and GGGGA (P = 0.032). The linkage disequilibrium (LD) analysis of the five SNPs in the control versus the patient groups revealed significant LD. The variant genotype of the rs2241766 SNP was found to significantly increase the atherogenic lipids and HOMA values and decrease the ADIPOQ and high-density cholesterol (HDL-c) levels. Those of the rs1501299, rs17300539, and rs266729 SNPs were indicated to increase the metabolic parameter values except ADIPOQ and HDL-c magnitudes, which are reduced in the variant carriers. ConclusionThe rs2241766, rs1501299, rs266729, and rs17300539 SNPs of the ADIPOQ gene are risk factors for CAD in Iraqi individuals. Both single nucleotide and haplotype analyses suggested the implication of the ADIPOQ gene in the pathogenesis of the disease. This implication has occurred through lowering ADIPOQ levels and increasing atherogenic lipids.

N-2,6-Di(isopropyl)phenyl-2-azaphenalenyl radical cations.

N-2,6-Di(isopropyl)phenyl-2-azaphenalenyl radical cations were obtained as a dark brown air-sensitive crystalline compound. The high HOMA values and the ACID calculation indicate relatively high aromatic character of a 5,8-di-tert-butyl derivative, and clean generation of a derivative without tert-butyl groups indicates that the di(isopropyl)phenyl group is sufficient for hampering the formation of the σ-dimer.

Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations.

The electronic structure and reactivity of 22 isorhodanine (IsRd) derivatives in the Diels-Alder reaction with dimethyl maleate (DMm) were investigated under two different environments (gas phase and continuous solvent CH3COOH), using free Gibbs activation energy, free Gibbs reaction energy, and frontier molecular orbitals to analyze their reactivity. The results revealed both inverse electronic demand (IED) and normal electronic demand (NED) characteristics in the Diels-Alder reaction and also provided insights into the aromaticity of the IsRd ring by employing HOMA values. Additionally, the electronic structure of the IsRd core was analyzed through topological examination of the electron density and electron localization function (ELF). Specifically, the study demonstrated that ELF was able to successfully capture chemical reactivity, highlighting the potential of this method to provide valuable insights into the electronic structure and reactivity of molecules.

Controlled attenuation parameter-insulin resistance (CIR) score to predict non-alcoholic steatohepatitis

The diagnosis of non-alcoholic steatohepatitis (NASH) requires liver biopsy. Patients with NASH are at risk of progression to advanced fibrosis and hepatocellular carcinoma. A reliable non-invasive tool for the detection of NASH is needed. We aimed at developing a tool to diagnose NASH based on a predictive model including routine clinical and transient hepatic elastography (TE) data. All subjects undergoing elective cholecystectomy in our center were invited to participate, if alcohol intake was < 30 g/d for men and < 15 g/d for women. TE with controlled attenuation parameter (CAP) was obtained before surgery. A liver biopsy was taken during surgery. Multivariate logistic regression models to predict NASH were constructed with the first 100 patients, the elaboration group, and the results were validated in the next pre-planned 50 patients. Overall, 155 patients underwent liver biopsy. In the elaboration group, independent predictors of NASH were CAP value [adjusted OR (AOR) 1.024, 95% confidence interval (95% CI) 1.002–1.046, p = 0.030] and HOMA value (AOR 1.847, 95% CI 1.203–2.835, p < 0.001). An index derived from the logistic regression equation to identify NASH was designated as the CAP-insulin resistance (CIR) score. The area under the receiver operating characteristic curve (95%CI) of the CIR score was 0.93 (0.87–0.99). Positive (PPV) and negative predictive values (NPV) of the CIR score were 82% and 91%, respectively. In the validation set, PPV was 83% and NPV was 88%. In conclusion, the CIR score, a simple index based on CAP and HOMA, can reliably identify patients with and without NASH.

HOMA-IR as a predictor of Health Outcomes in Patients with Metabolic Risk Factors: A Systematic Review and Meta-analysis.

There exists clinical interest in the following question: Is there an association between HOMA-IR and the risk of developing metabolic diseases? Assessing the association between high values of HOMA-IR with the incidence of T2DM, MACE, essential hypertension, dyslipidemia, NASH, and cancer in healthy participants and participants with a component of metabolic syndrome. Databases were searched by an experienced librarian to find eligible studies. Observational cohort studies enrolling healthy adults and adults with metabolic syndrome components that evaluated HOMA as a marker of IR were considered for inclusion. Eligibility assessment, data extraction and risk of bias assessment were performed independently and in duplicate. Baseline characteristics of patients, cutoff values of HOMA-IR to predict metabolic events were extracted independently and in duplicate. 38 studies (215,878 participants) proved eligible. A higher HOMA-IR value had a significant effect on the risk of developing T2DM (HR 1.87; CI 1.40-2.49), presenting non-fatal MACE (HR 1.46; CI 1.08-1.97) and hypertension (HR 1.35; CI 1.15-1.59). No association was found regarding cancer mortality and fatal MACE with higher HOMA-IR values, there was not enough information to carry out a meta-analysis to establish an association between higher values of HOMA with cancer incidence, dyslipidemia, and NASH. High values of HOMA were associated with an increased risk of diabetes, hypertension, and non-fatal MACE; yet, not for cardiovascular or cancer mortality. More research is needed to determine the value of the HOMA index in metabolic and cardiovascular outcomes. CRD42020187645.

Synthesis, Structure and Studies of Meso-Triaryl 22-Oxabenzonorroles.

The first examples of meso-triaryl 22-oxabenzonorroles were synthesized in 18-21% yields by oxidation of appropriate meso-triaryl oxabenzobilane. The key precursors, the meso-triaryl oxabenzobilanes were synthesized readily by treating 16-oxatripyrrane with (1H-indol-3-yl)(p-tolyl)methanol under acid catalyzed conditions. The meso-triaryl 22-oxabenzonorroles were obtained in free base form by following our simple straight-forward synthetic strategy. The X-ray structure obtained for meso-tritolyl 22-oxabenzonorroles revealed that the indole ring was deviated by an angle of 41.27° from the mean plane. The NMR studies supported the presence of diatropic ring current effect as inner NH and CH protons were observed in the upfield region. The absorption spectra of 22-oxabenzonorroles exhibited one strong Soret band and four weak Q-bands. The electrochemical studies revealed that the macrocycles are electron rich and undergo easier oxidations. The DFT and TD-DFT studies were in agreement with the experimental observations and NICS and HOMA values supports the aromatic nature of meso-triaryl oxabenzonorroles.

RETROSPECTIVE ANALYSIS OF THE RELATIONSHIP BETWEEN SERUM FERRITIN LEVELS, INSULIN RESISTANCE, METABOLIC SYNDROME, AND NUTRITIONAL STATUS IN OBESE INDIVIDUALS

Bu çalışmada, obez bireylerin beslenme durumlarının serum ferritin değerleri, insülin direnci ve metabolik sendrom ile ilişkisi bakımından retrospektif olarak incelenmesi amaçlanmıştır. Araştırmanın örneklemini Özel 19 Mayıs Hastanesi Beslenme ve Diyet polikliniğine 1 Ocak 2020’den itibaren başvurmuş 210 obez birey oluşturmaktadır. Bu bireylerin antropometrik ölçümleri, biyokimyasal bulguları, genel sağlık durumları ve beslenme durumları hasta dosyalarından kaydedilmiştir. Çalışmaya dahil edilen bireyler serum ferritin değerlerine göre; ferritin düzeyi ˂14,52 ng/mL ise kuartil 1 (Q1), 14,52-35,49 ng/mL ise Q2, 35,49-70,68 ng/mL ise Q3, ˃70,68 ng/mL ise Q4 olarak 4 gruba ayrılmıştır. Bireylerin beden kütle indeksi (kg/ m2) ferritin kuartillerine göre incelendiğinde Q2’de en yüksek beden kütle indeksi (32,5±6,4 kg/m2) gözlenmiştir (p˃0,05). Bel çevresi ölçümlerinde en yüksek bel çevresi ortalaması Q4’te olup (114,85±15,09 cm), kuartiller arasındaki fark anlamlı bulunmamıştır (p˃0.05). Bireylerin serum HOMA-IR ortalama değerleri en yüksek Q4’de (4,10±5,05) bulunmaktadır. HOMA-IR düzeyleri ferritin kuartiline göre istatistiksel açıdan önemli bulunmuştur (p˂0.05) Trigliserit değerleri Q4’te (169,43±93,40); HDL değerleri Q2’de (58,68±11,69); LDL değerleri ise Q4’te (127,21±35,15) en yüksek bulunmuştur. (˂0.05) Bireylerin ferritin quartillerine göre beslenme durumlarına bakıldığında protein tüketiminin en yüksek Q4’te olduğu (112,1±29,8 g/gün), karbonhidrat tüketiminin ise en yüksek Q1’de (395,2±83,6 g/gün) olduğu görülmüştür (p˂0.05). Obez bireylerin protein tüketimleri (g/gün) ile serum ferritin düzeyleri arasında pozitif yönlü orta kuvvetli bir ilişki tespit edilmiştir (r:0,506, p:0,000). Sonuç olarak yüksek serum ferritin konsantrasyonları yüksek trigliserit, yüksek LDL, yüksek HOMA, AST ve ALT değerleri ve daha düşük HDL değerleri ile ilişkilendirilmiştir. Obez bireylerde serum ferritinin yüksek olması insülin direnci ve metabolik sendrom için risk faktörü olabileceği belirlenmiştir. Bu risk faktörlerinden korunmak için obez bireylere yaşam tarzı değişikliği önerilmelidir.

Associations of Vitamin D Level and Glucoregulatory Parameters in Type 2 Diabetes Mellitus

Abstract Vitamin D is known to affect the functions of pancreatic beta cells, but the effects of vitamin D deficiency on glucoregulatory mechanisms are still inconclusive. The aim of this study was to link vitamin D levels with parameters of insulin resistance and insulin secretion. The study included 70 male and female participants, 40 newly diagnosed patients with type 2 diabetes mellitus (T2DM) and 30 healthy controls. All participants were tested for fasting glucose, hemoglobin A1c, fasting insulin, vitamin D levels, and the HOMA indexes were calculated using HOMA2 calculator. Fasting glucose levels, insulinemia, hemoglobin A1c levels and HOMA IR were all significantly higher in the diabetic group (p&lt;0.001), while vitamin D levels and HOMA S index were significantly lower (p&lt;0.001). HOMA-B values did not differ between the two groups (p=0.31). Vitamin D levels moderately correlated with HOMA S and HOMA B indexes (r=0.466, p&lt;0.001; r=0.394, p&lt;0.001, respectively), whereas a negative correlation was found between vitamin D levels and HOMA IR (r=−0.285; p&lt;0.001). Multiple regression analysis showed that vitamin D levels significantly predicted the values of HOMA B index (p=0.001), but they had no predictive value on HOMA IR (p=0.26). In conclusion, the group of newly diagnosed patients with T2DM showed significantly lower vitamin D values compared to the healthy control group. The connection between vitamin D, glucose levels, hemoglobin A1c and insulin secretion index underlines the role of this vitamin in glucoregulation.

Indicators of carbohydrate and fat metabolism in patients with various degrees of fatty liver dystrophy

Background. Non-alcoholic fatty liver disease (NAFLD) ranks first among chronic liver diseases and covers almost a quarter of the population. Enough data have been accumulated on the mutual influence of metabolic changes and steatosis of the liver of varying degrees on the existence and progression of each other. The coexistence of non-alcoholic steatohepatitis (NASH) with various comorbidal conditions has already been recorded in many studies, a direct relationship has been determined between the presence of fatty degeneration and various components of the metabolic syndrome— arterial hypertension, type 2 diabetes, obesity and dyslipidemia. The purpose was to determine the relationship between carbohydrate and fat metabolism in patients with NAFLD depending on the degree of fat accumulation in the liver. Materials and methods. Data were obtained from 72 patients with NAFLD, who were divided into two groups according to the degree of steatosis. The I group included 46 patients with moderate steatosis (the proportion of hepatocytes containing fatty is 33–66%). The indicator of the controlled parameter of ultrasonic attenuation (CAP) ranged from 232 to 256dB/m. The II group consisted of 26 patients with severe steatosis (the proportion of hepatocytes containing fatty inclusions more than 66%), with CAP more than 256dB/m. The trophological status, the parameters of carbohydrate and fat metabolism were determined. A statistical analysis of the data was carried out— the mean values in the groups were compared and the contribution of variables to the value of CAP was estimated using the method of multiple regression analysis. Results. The level of insulin and HOMA-IR in patients with severe fatty degeneration of the liver was (22.7±9.7) and (5.4±2.7) μU/ml, respectively. These indicators were higher than the corresponding indicators of group I (p&lt;0.05), (17.1±10.3) and (4.01±2.9) μU/ml for insulin and HOMA-IR, respectively. Glucose, lipid spectrum did not differ significantly between the groups, except for the fraction of very-low density lipoproteins (VLDL), which were significantly higher in patients with a higher degree of fatty degeneration and amounted to 3.4 (2.3–4.1) and 3.0 (2.4–3.8) mmol/L in groupsII and I, respectively. Multiple regression analysis was performed to determine the contribution of fat and carbohydrate metabolism to CAP values. As a result of step-by-step analysis, two indicators remained in the model, namely the HOMA index (regression coefficient β 5.285, p=0.04) and BMI (regression coefficient β 4.666, p=0.001). Itwas determined that changes in BMI and HOMA are responsible for 31% of changes in the value of CAP. Conclusions. Insulin values, HOMA index, BMI and VLDL are higher in patients with severe steatosis. According to the results of multiple regression analysis, a significant contribution of HOMA and BMI values to the CAP was revealed.

Insulin resistance in moderate to severe acne vulgaris

Introduction:Acne vulgaris is a chronic inflammatory disease of the pilosebaceous unit usually affects adolescents. It is seen on the face, neck, trunk and arms. The main pathogenic factors of acne are high sebaceous gland secretion, follicular hyper proliferation, high androgen effects, propionibacterium acnes colonization and inflammation.Objectives:To determine the presence of insulin resistance in moderate to very severe acne vulgaris.Material and Methods:One hundred sixty subjects were enrolled in the study consisting of 80 patients with moderate to very severe acne vulgaris and 80 age and sex-matched controls without acne. Fasting serum insulin and glucose levels were measured and insulin resistance was calculated by Homeostasis Model Assessment- Insulin Resistance (HOMA-IR) Index. The values were compared with the healthy control group.Results:Significant difference was observed in HOMA values and fasting insulin among the two groups (P < 0.001). The levels were significantly higher in the patient group than in the control group, whereas no significant difference was present in fasting glucose levels between the two group.Conclusions:In conclusion, insulin resistance was seen in majority of patients with acne. These results can add to the evidence regarding a potential association between metabolic dysregulation and acne.

DO ANDROGENS PREDICT CARDIOVASCULAR RISK INCLUDING CARDIOTROPHIN-1 LEVELS in PATIENTS WITH OBESE and LEAN POLYCYSTIC OVARY SYNDROME.

We aimed to investigate Cardiotrophin-1 (CT-1) levels along with other markers of cardiovascular disease and the association of androgen levels with these parameters in both lean and overweight or obese PCOS patients. The study included 90 overweight or obese PCOS patients with metabolic syndrome (MS) and 80 lean PCOS patients without MS. The control group consisted of 140 healthy females. Anthropometric measurements, plasma glucose, insulin, lipid and hormone profile, homocysteine, hs-CRP, CT-1 levels and carotid-IMT were evaluated in all study subjects. Fasting insulin, HOMA values were significantly higher in obese PCOS patients. Total testosteron levels were higher in both PCOS groups with respect to both controls. Serum homocysteine, hs-CRP, CT-1 and carotid-IMT values were significantly higher in both PCOS groups compared to controls (p=0.001, pCIMT: 0.005). CT-1 was positively correlated with insulin, HOMA, total testosterone, homocysteine, hs-CRP and carotid IMT. After multiple regression analysis, CT-1 was significantly positively correlated with total testosterone, hs-CRP and carotid IMT. CT-1 was associated with other cardiovascular risk markers and its use as a cardiovascular risk marker might be suggested. Cardiovascular risk was increased even in lean PCOS patients without MS and it might be associated with elevated androgen levels.

Sleep apnoea-hypopnoea syndrome in the obese and non-obese: Clinical, polysomnographical and clinical characteristics

IntroductionSleep apnoea-hypopnoea syndrome (SAHS) and childhood obesity are two high prevalence conditions that represent a public health challenge. ObjectiveTo analyse the association between both and comparing child groups that had or did not have both conditions. Patients and methodsA prospective study in children (3–14 years), referred to the “Multidisciplinary Sleep Unit” due to suspected SAHS, between 1 November 2015 and 1 August 2017. The following parameters were evaluated: anthropometry, symptoms, blood pressure, ear, nose, and throat examination, polysomnography (nocturnal PSG) and laboratory tests. ResultsA total of 67 children were evaluated (64% non-obese (NOb) and 36% obese (Ob). It was observed that the Ob were older (P < .001), slept less hours (P = .028), did less physical exercise (P = .029), ate less in the school dining room (P = .009), had la lower sleep efficiency, and had abnormal values in carbohydrate and lipid metabolism.The children with SAHS were younger (P = .010), a high percentage of daytime sleepiness (P = .001), and breathing through the mouth (P = .006), greater percentile of diastolic blood pressure (P = .019) and a lower IGF-1 (P = .003) than those that did not have SAHS. The comparison of the SAHS NOb and SAHS Ob groups, showed that the first group were younger (P = .010), snored more (P = .012), had a more severe SAHS (IAH 13.1 vs 5.4, P = .041), and a higher GOT (P < .001). In the second group, they slept less hours P = .038) and showed lower values of glucose (P = .039), insulin (P < .001), and HOMA (P < .001). ConclusionThe behaviour of SAHS is different in obese children and non-obese children, with differences in age, clinical characteristics, severity of SAHS, and metabolic changes. The children diagnosed with SAHS were in the higher percentile of diastolic blood pressure. Obesity was associated with worse sleep quality, and changes in carbohydrate and lipid metabolism.

Optimization of change in epicardial fat thickness for obese patients who lost weight via the bariatric surgery method using central composite and Box-Behnken experimental designs.

BackgroundThe aim of this study was to detect the optimal values for Age, Body Mass Index (BMI) and HOMA-IR of obese patients prior to surgery that results in a maximal decrease of visceral fat mass 6 months after bariatric surgery.MethodIn this study, 33 experimental set-ups were designed. This study was approved by Baskent University Medical and Health Sciences Research Board (Approval number: KA16/281). The study data consisted of 40 obese patients who lost weight through the bariatric surgery between February 2015 and December 2016. The values of BMI, Age and HOMA for the obese patients who lost weight through the bariatric surgery were evaluated in three categories and at three levels; the response variable was determined as the Change in Epicardial Fat Thickness (ΔEFT).ResultsAs a result of CCD analysis, the optimum ΔEFT = 2.571 was determined when Age = 30.52, BMI = 45.30, and HOMA = 34.62. As a result of the BBD analysis, the optimum ΔEFT = 3.756 was determined, when Age = 38.36, BMI = 63.18, and HOMA = 14.95. The optimum ΔEFT was modeled with Contour and Response Surface plots.ConclusionBased on the two surface response models used in our study, the maximal decrease of visceral fat mass as assessed by measuring echography images of epicardial fat thickness can be obtained by bariatric surgery of persons who are between 31 and 38 year old, have a BMI between 45 and 63 kg/m2 and have a HOMA-IR 34 between 15 and 35. Central Composite Design and a Box-Behnken Design of suitable patient data predicted 35 optimal settings of independent variables for the maximal clinical response of an intervention.

Serum neudesin levels in patients with polycystic ovary syndrome.

We aimed to investigate serum neudesin levels that has neural, metabolic functions in patients with polycystic ovary syndrome (PCOS). The study included 180 women (age range, 18-44 years) with a diagnosis of PCOS and a control group that included 100 healthy females (age range, 18-46 years). Body mass index (BMI), waist circumference, Ferriman-Gallwey score, was evaluated and plasma glucose, lipid profile, estradiol, progesterone, total testosterone, prolactin, insulin, dehydroepiandrosterone sulfate (DHEA-S), FSH, LH, free T3, free T4, thyroid stymulating hormone (TSH), anti-thyroperoxidase (anti-TPO) antibody and neudesin levels were evaluated in all participants. BMI and waist circumference were similar between two groups. Ferriman-Gallwey score was significantly higher in the patient group. Fasting blood glucose, HbA1C, lipid parameters except triglyceride levels, free T3, free T4, TSH, anti-TPO were similar between the two groups. Triglyceride, insulin and HOMA values were significantly higher in PCOS patients. While follicle-stimulating hormone (FSH), estradiol, progesterone, prolactin and DHEAS levels were similar, LH was significantly higher in patients with PCOS. Serum neudesin level was significantly lower in PCOS patients with respect to controls (p = 0.015). Neudesin was positively correlated with insulin (r = 0.224, p = 0.037), and progesterone (r = 0.716, p = 0.001). Multiple regression analysis revealed that neudesin correlated with only progesterone (beta = 0.308, p = 0.001). Due to the association of decreased levels of neudesin with PCOS and correlation of neudesin with progesterone, neudesin may be related with one of patophysiologic pathways of PCOS. Still, it is not certain that decreased neudesin is involved in the pathogenesis of PCOS or is the result of the disorder.

Applications of H\xfcckel-Su-Schrieffer-Heeger method

The equilibrium carbon-carbon (C-C) bond lengths in π-electron hydrocarbons are very sensitive to the electronic ground-state characteristic. In the recent two papers by Stolarczyk and Krygowski (J Phys Org Chem, 34:e4154,e4153, 2021) a simple quantum approach, the Augmented Hückel Molecular Orbital (AugHMO) model, is proposed for the qualitative, as well as quantitative, study of this phenomenon. The simplest realization of the AugHMO model is the Hückel-Su-Schrieffer-Heeger (HSSH) method, in which the resonance integral β of the HMO model is a linear function the bond length. In the present paper, the HSSH method is applied in a study of C-C bond lengths in a set of 34 selected polycyclic aromatic hydrocarbons (PAHs). This is exactly the set of molecules analyzed by Riegel and Müllen (J Phys Org Chem, 23:315, 2010) in the context of their electronic-excitation spectra. These PAHs have been obtained by chemical synthesis, but in most cases no diffraction data (by X-rays or neutrons) of sufficient quality is available to provide us with their geometry. On the other hand, these PAHs are rather big (up to 96 carbon atoms), and ab initio methods of quantum chemistry are too expensive for a reliable geometry optimization. That makes the HSSH method a very attractive alternative. Our HSSH calculations uncover a modular architecture of certain classes of PAHs. For the studied molecules (and their fragments – modules), we calculate the values of the aromaticity index HOMA.

Perfect Timing: Associations Between Dietary Timing, Eating Intervals and Metabolic Health

Abstract Background: Metabolic disorders are on the rise resulting in an increased need for novel interventions to combat this growing concern. One such intervention is time-restricted eating, which consolidates caloric intake to a shortened eating duration, and has consistently demonstrated improvement in metabolic health. Additional interventions could harness circadian clocks, which help regulate daily rhythms of hormone release and maintain metabolic homeostasis. Circadian rhythms are influenced by timing of food intake and therefore meal timing may also impact metabolic health. Objective: To examine whether timing of eating was associated with metabolic health independently of eating duration. Methods: Data are from the National Health and Nutrition Examination Survey (NHANES), a nationally representative U.S. survey and physical exam. We analyzed two non-consecutive dietary recalls, fasting glucose and insulin from 10,575 adults (&amp;gt;18) over four cycles (2005–2012). We calculated eating interval duration as the time between first and last eating occasion (&amp;gt;10kcal) and formulated three groups: &amp;lt;10h, 10-13h, &amp;gt;13h. We then created 6 subgroups based on eating duration start time (before or after 0830 h) to analyze associations of eating interval timing. Linear regression analyses controlling for demographics were computed to determine whether eating interval duration and eating interval timing were associated with fasting glucose and estimated insulin resistance using HOMA-IR. Results: Fasting glucose did not differ significantly among eating interval groups. Adjusted mean HOMA-IR increased with shorter eating interval duration (2.23, 2.20, 1.97 for &amp;lt;10h, 10-13h, &amp;gt;13h; p&amp;lt;0.05). When eating start time occurred before 0830 h compared to start time after 0830 h, mean adjusted HOMA-IR decreased across all eating interval subgroups (1.96 vs 2.28 for &amp;lt;10h, 2.13 vs 2.28 for 10-13h, 1.94 vs 2.13 for &amp;gt;13h; p &amp;lt;0.05). Adjusted mean fasting glucose had a similar pattern (96.3 mg/dL vs 98.7 mg/dL for &amp;lt;10h, 97.3 mg/dL vs 98.4 mg/dL for 10-13h, and 97.3 mg/dL vs 99.3 mg/dL for &amp;gt;13h; p &amp;lt; 0.05). In regression models where eating duration and timing were both entered as continuous variables, only timing was significantly associated with fasting glucose and HOMA-IR. Later time was associated with higher glucose and HOMA values (p&amp;lt;.001) Conclusion: Shorter eating durations, i.e. time-restricted eating, was associated with worse metabolic outcomes, except when paired with an earlier start time. All subgroups with an early eating start time had better metabolic outcomes regardless of eating duration. These findings suggest that timing is more strongly associated with metabolic measures than duration and supports early eating strategies.

Myoinositol plus \u03b1-lactalbumin supplementation, insulin resistance and birth outcomes in women with gestational diabetes mellitus: a randomized, controlled study

To verify whether myo-inositol plus α-lactalbumin may reduce insulin resistance and excessive fetal growth in women with gestational diabetes mellitus. In a 12-month period, 120 women with a diagnosis of gestational diabetes mellitus were consecutively enrolled with an allocation of 1:1 in each group and randomly treated with myo-inositol plus α-lactalbumin plus folic acid (treated group) or folic acid (control group) for 2 months. Primary outcome was the variation of insulin resistance through the study evaluated by HOMA-IR. Secondary outcome was the evaluation, through the study, of fetal growth by ultrasound measurements of abdominal circumference centiles and estimated fat thickness. Some clinical outcomes were also considered. After 2 months, in the treated group, a significant reduction in insulin resistance (HOMA values 3.1 ± 1.4 vs 6.1 ± 3.4, p = 0.0002) and fetal growth was shown (Abdominal circumference centiles 54.9 ± 23.5 vs 67.5 ± 22.6, P = 0.006). Among clinical outcomes, a significant decrease in the rate of women who needed insulin (6.7% vs 20.3%, p = 0.03) and of pre-term birth (0 vs 15.2%, p = 0.007) was evidenced. A combination of myo-inositol and α-lactalbumin may reduce insulin resistance and excessive fetal growth.Clinical trial registration: ClinicalTrials.gov, http://www.clinicaltrials.gov, NCT 03763669, first posted date 04/12/2018; last posted date December 06/12/2018.

Relationship of plasma aldosterone levels and carbohydrate metabolism in heart failure with preserved ejection fraction

Aim. To determine the relationship between the blood aldosterone levels and parameters of carbohydrate metabolism in patients with heart failure (HF) with preserved ejection fraction (HFpEF).Material and methods. This cross-sectional study included 158 patients with stable HFpEF. HFpEF was established in the presence of symptoms and/or signs of HF, left ventricular ejection fraction &gt;50%, increased blood NT-proBNP levels, and characteristic structural cardiac changes according to echocardiography. The study did not include patients with primary hyperaldosteronism and those taking mineralocorticoid receptor antagonists within the previous 6 weeks. In all patients, the blood aldosterone and carbohydrate metabolism parameters were assessed. The aldosterone levels were determined by the enzyme immunoassay and the concentration of 40-160 pg/ml was considered the reference values. Diabetes was diagnosed in the following cases: history of diabetes, treatment with antidiabetic drugs, blood glucose level ≥7,0 mmol/L in two samples or glycated hemoglobin (HbA1c) &gt;6,5%. Prediabetes was recorded if the blood glucose level in a patient without diabetes was in the range of ≥5,6 mmol/L and&lt;7,0 mmol/L.Results. In 99 patients (62,7%, group 1), the aldosterone levels were within the normal range, while in the remaining 59 patients (37,3%, group 2), it exceeded the upper limit. Patients with hyperaldosteronemia compared with those with normal aldosterone levels had significantly higher fasting plasma glucose levels (6,60 (6,00-7,90) mmol/L vs 5,80 (5,25-6,80) mmol/L, p&lt;0,001) and HOMA value (5,86±1,12 vs 4,46±1,02, p=0,01). HbA1c levels did not differ significantly between groups. Patients of the 2nd group more often suffered from diabetes (39,0% vs 19,2%, p&lt;0,001) and hyperglycemia in general (89,8% vs 61,6%, p=0,011) compared with patients of the 1st group. Correlation analysis showed a significant relationship between the level of aldosterone and blood glucose (r=0,29), HbA1c (r=0,17) and HOMA (r=0,23) values. After standardization by age, HF class, body mass index, blood pressure, cholesterol and blood potassium levels in multivariate analysis, the presence of hyperaldosteronemia was significantly correlated with diabetes (odds ratio, 1,64, 95% confidence interval, 1,14-3,32, p=0,013) and hyperglycemia (odds ratio, 2,84, 95% confidence interval, 1,94-14,2, p=0,008). Conclusion. The development of secondary hyperaldosteronism in patients with HFpEF is associated with a significant increase in the risk of hyperglycemia and diabetes.

Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives

The aromaticity and CDFT properties of naphthalene and its aza-derivatives were theoretically investigated using density functional theory (DFT) electronic structure method. The reactivity and chemistry of Azanaphthalene (1-AN), 1, 2-diazanaphthalene (1, 2-DAN), 1, 3-diazanaphthalene (1, 3-DAN), 1, 4-diazanaphthalene (1,4-DAN), 1, 5-diazanaphthalene (1, 5-DAN), 1, 6-diazanaphthalene (1, 6-DAN), 1, 7-diazanaphthalene (1,7-DAN) and 1, 8-diazanaphthalene (1, 8-DAN) were thoroughly explored and predicted focusing more on the fuzzy atomic space analysis, quantum chemical descriptors (CDFT), natural bond orbital (NBO), and structural electronic properties. The CDFT is focused on predicting the condensed Fukui function and dual descriptors along with condensed local electrophilicity and nucleophilicity investigation. From the aromaticity computational study, 1,7-DAN gave PDI, FLU, FLU-π, PLR, HOMA, BIRD and LOLIPOP values of approximately one (1) was found to be the most aromatic in the group, and strongest π-stacking ability. The aromaticity follows the trend: 1, 7-DAN > 1, 8-DAN > 1, 5-DAN > 1, 6-DAN > 1, 4-DAN > 1, 2-DAN > 1-AN > naphthalene. The second order perturbation energy NBO analysis revealed that the 3 highest stabilization energies in the molecules are C6–Na to C3–C4(π∗−π∗ 236.90 kcal/mol) of 1, 6-DAN, C3–C4 to C1–C2 (π∗−π∗236.37 kcal/mol) of 1-AN and C7–N10 to C2–C4 (π∗−π∗235 kcal/mol) of 1, 3-DAN.