Interaction Index Research Articles

The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems.

It is well-known that the activity and function of proteins is strictly correlated with their secondary, tertiary, and quaternary structures. Their biological role is regulated by their conformational flexibility and global fold, which, in turn, is largely governed by complex noncovalent interaction networks. Because of the large size of proteins, the analysis of their noncovalent interaction networks is challenging, but can provide insights into the energetics of conformational changes or protein-protein and protein-ligand interactions. The noncovalent interaction (NCI) index, based on the reduced density gradient, is a well-established tool for the detection of weak contacts in biological systems. In this work, we present a web-based application to expand the use of this index to proteins, which only requires a molecular structure as input and provides a mapping of the number, type, and strength of noncovalent interactions. Structure preparation is automated and allows direct importing from the PDB database, making this server (https://nciweb.dsi.upmc.fr) accessible to scientists with limited experience in bioinformatics. A quick overview of this tool and concise instructions are presented, together with an illustrative application.

Dune interactions record changes in boundary conditions

Abstract Windblown dunes are common features in our solar system, forming on planetary surfaces that span wide ranges in gravity and both atmospheric and sediment properties. The patterns formed by their crests, which are readily visible from orbital images, can record information about recent changes in boundary conditions, such as shifts in wind regime or varying sediment availability. Here, we demonstrate that the density of dune interactions (where neighboring crestlines are close to each other) within a dune field is an indicator of such changes. Using orbiter-based images of 46 dune fields on Earth and Mars, we compiled a database of pattern parameters including dune spacing, crestline orientation, and interaction density. Combined with sediment fluxes derived from ERA5-Land data and a martian global circulation model, we also compiled dune turnover time scales (the time it takes for a dune to migrate one dune length) for each investigated dune field. First, we show that dune fields undergoing changes in boundary conditions display higher than expected dimensionless interaction indices. Second, dune fields with longer turnover times display a wider range in interaction indices on both Earth and Mars because they are more likely to be observed while still adjusting to recent changes in boundary conditions. Thus, a dune field’s interaction index offers a novel tool to detect and possibly quantify recent environmental change on planetary surfaces.

Toxicity of binary mixtures of copper, lead, and glyphosate on neuronal cells

Regulations for contaminants are primarily based on isolated exposures to an individual toxicant. This practice does not account for interactions that may happen between toxicants. The assessment of chemical mixtures ought to be routinely studied to better understand the risks to human health, yet no standard protocol exists. This study provides a framework focusing on the complex interactions between individual chemical toxicants and how that can affect a potential regulatory shift. The work evaluates the binary exposures of environmental contaminants, lead(II) acetate, copper(II) nitrate, and glyphosate, against a neuronal brain cell model (SH-SY5Y) by comparing the concentration addition (CA) model to experimental cytotoxicity values. Binary mixture effects were identified and interpreted using the interaction index and isobologram. Isobolograms were developed to visualize the comparative data. Against the concentration addition model, the EC50 values of binary mixtures composed of copper-lead and EC50 values of binary mixtures of copper-glyphosate showed antagonistic responses with interaction indices greater than one. The EC50 values of binary mixtures composed of lead-glyphosate produced additive effects with an interaction index within the 95% confidence interval of one. These results, along with mechanism elucidations, illustrate the complexity of mixture toxicology and the need for further studies emphasizing comparisons between prediction modeling and experimental results.

Investigation of combined ensemble methods for diagnostics of the quality of interaction of human-machine systems

Purpose. Study on the process of combining several methods for determining the quality indices of human-machine interaction, containing various configurations for determining the weight coefficients in an ensemble. Methodology. The process of diagnosing the quality of the interaction of a human-machine system with four elements of subsystems is studied using the example of the system “Operator–Machining Center – Control Program – Safe Environment”. The main hypothesis of the study is the combination of several methods for determining the quality indices of human-machine interaction, containing different configurations for determining the weight coefficients in the ensemble. A combined method for diagnosing the quality of interaction between human-machine systems based on ensemble models, which include non-ensemble ones, has been proposed. The ensemble index has been determined by averaging the non-ensemble indices. The defined ensemble indices and element scores of the four subsystems are used as input scores to a multiple regression model to generate prediction. Findings. Four combinations of ensemble indices have been developed and implemented in software, which are characterized by a minimum value of the standard deviation compared to the existing ones. According to the results of experimental verification, the proposed models demonstrate the value of the standard deviation of 0.1404; 0.1401; 0.1411; 0.1397, and the existing ones are 0.1532; 0.1535; 0.1532; 0.1532. Originality. The combined ensemble method for diagnosing the quality of interaction between elements of subsystems takes into account linear models with non-linear variables and different ways of determining weight coefficients. Practical value. The scenario for the practical use of the results obtained is a possible option for optimizing production, where, depending on the final result, specialists can adjust the value of a particular subsystem to achieve the desired result.

Interaction mechanism of carotenoids and polyphenols in mango peels

In this study, carotenoids and polyphenols were demonstrated to be the major active substances in the crude pigment extracts (CPE) of mango peels, accounting for 0.26 mg/g and 0.15 mg/g, respectively. The interactions between carotenoids and polyphenols in CPE was observed, as evidenced by that polyphenols significantly improved the antioxidant activity and storage stability of carotenoids in the CPE. Meanwhile, scanning electron microscopy showed that polyphenols are tightly bound to carotenoids. To further elucidate the interaction mechanism, the monomers of carotenoids and polyphenols were identified by HPLC and LC-MS analysis. Lutein (203.85 μg/g), β-carotene (41.40 μg/g), zeaxanthin (4.20 μg/g) and α-carotene (1.50 μg/g) were authenticated as the primary monomers of carotenoids. Polyphenols were mainly consisted of gallic acid (95.10 μg/g), quercetin-3-β-glucoside (29.10 μg/g), catechin (11.85 μg/g) and quercetin (11.55 μg/g). The interaction indexes between carotenoid and polyphenol monomer of CPE were calculated. The result indicated that lutein and gallic acid showed the greatest synergistic effect on the scavenging of DPPH and ABTS radical, suggesting the interaction between carotenoids and polyphenols in CPE was mainly caused by lutein and gallic acid. Molecular dynamics simulations and thermodynamic parameters analysis demonstrated that hydrogen bonding, electrostatic interactions, and van der Waals forces played dominant roles in the interaction between lutein and gallic acid, which was confirmed by Raman and X-ray diffraction. These results provided a new perspective on the interaction mechanism between carotenoids and polyphenols, which offered a novel strategy for the enhancement of the activities and stability of bioactive substances.

The joint effect of female sex and food insecurity on self-reported mood disorder among Canadian adults: the Canadian community health survey

BackgroundFood insecurity is prevalent in Canada and may influence mental health, particularly among females. The present study examined the joint effect of female sex and food insecurity on mood disorders.MethodsThe study used data from 104,420 adults aged 18 years or older who participated in the 2017/2018 Canadian Community Health Survey (CCHS). Log-binomial models explored the independent and joint associations of female sex and food insecurity with the prevalence of self-reported mood disorder. Prevalence ratios (PRs) and 95% confidence intervals (CIs) were estimated. Relative excess risk due to interaction (RERI), attributable proportion (AP), and synergy index (S) were used to assess the additive interaction of female sex and food insecurity. The complex survey design was taken into consideration.ResultsThe prevalence of mood disorder was 6.7% for males and 11.4% for females, with an adjusted prevalence ratio being 1.59 (95% CI 1.51, 1.68) for females versus males. Mood disorder was associated with moderate food insecurity (PR 2.06, 95% CI 1.91, 2.23) and severe food insecurity (PR 3.29, 95% CI 3.06, 3.55). There was a significant additive interaction between female sex and food insecurity in association with the prevalence of mood disorders among females aged 18 to 39 years (RERI 1.19, 95% CI 0.27,2.08).ConclusionFood insecurity was associated with an increased prevalence of mood disorders, especially in younger females. Interventions that facilitate access to food while being cognizant of the socioeconomic vulnerabilities of females may have substantial benefits for the prevention and management of mood disorders.

Preferability of Molnupiravir, an Anti-COVID-19 Drug, toward Purine Nucleosides: A Quantum Mechanical Study.

Structural aspects of molnupiravir complexed with the RNA of the SARS-CoV-2 virus have been recently resolved inside the RNA-dependent RNA polymerase (RdRp), demonstrating the interactions of molnupiravir with purine nucleosides. However, the preference of molnupiravir to interact with one purine nucleoside over another has not been clearly investigated. Herein, the complexation of molnupiravir in its active form with guanosine and adenosine was compared, using sundry density functional theory calculations. The plausible tautomeric structures of the molnupiravir drug in complex with guanosine/adenosine were minutely scrutinized. The relative energy findings outlined the favorability of amino-molnupiravir···keto-amino-guanosine and imino-molnupiravir···amino-adenosine optimized complexes. According to the interaction (Eint) and binding (Ebind) energy values, higher preferential base-pairing of molnupiravir with guanosine over the adenosine one was recognized with Eint/Ebind values of -31.16/-21.81 and -13.93/-12.83 kcal/mol, respectively. This could be interpreted by the presence of three and two hydrogen bonds within the former and latter complexes, respectively. Observable changes in the electronic properties and global indices of reactivity of the studied complexes also confirmed the preferential binding within the studied complexes. The findings from the quantum theory of atoms in molecules and the noncovalent interaction index also support the partially covalent nature of the investigated interactions. For both complexes, changes in thermodynamic parameters outlined the spontaneous, exothermic, and nonrandom states of the inspected interactions. Inspecting the solvent effect on the studied interactions outlined more observable amelioration within the water medium compared with the gas one. These results would be a durable ground for the forthcoming studies concerned with the interactions of the molnupiravir drug with purine nucleosides.

Estimating the hydrophobicity extent of molecular fragments using reversed-phase liquid chromatography.

A fast HPLC method was developed to study the hydrophobicity extent of pharmaceutically relevant molecular fragments. By this strategy, the reduced amount of sample available for physico-chemical evaluations in early-phase drug discovery programs does not represent a limiting factor. The sixteen acid fragments investigated were previously synthesized also determining potentiometrically their experimental log D values. For four fragments it was not possible to determine such property since their values were outside of the instrumental working range (2<pKa <12). An RP-HPLC method was therefore optimized. For each scrutinized method, some derived chromatographic indices were calculated, and Pearson's correlation coefficient (r) allowed to select the so-called "φ0 index" as the best correlating with the log D. The was fixed at 3.5 and a modification of some variables [organic modifier (methanol vs. ACN), stationary phase (octyl vs. octadecyl), presence/absence of the additives n-octanol, n-butylamine, and n-octylamine], allowed to select the best correlation conditions, producing a r=0.94 (p<0.001). Importantly, the φ0 index enabled the estimation of log D values for four fragments which were unattainable by potentiometric titration. Moreover, a series of molecular descriptors were calculated to identify the chemical characteristics of the fragments explaining the obtained φ0 . The number of hydrogen bond donors and the index of cohesive interaction correlated with the experimental data.

The Benefit of YouTube Videos as a Source of Information on Tinnitus for Patients.

Introduction Tinnitus is one of the most common otological complaints encountered. Patients often use the internet, especially YouTube videos, as a source of information regarding their health condition. There is a need to analyze the standard and quality of information in these videos so that the patients receive correct information. Objective The purpose of the present study was to evaluate the reliability and utility of YouTube videos on tinnitus. Methods The first 100 videos on YouTube using the search terms tinnitus and ringing in the ear were identified. Three subject experts assessed the reliability using the modified five-point DISCERN score and utility using a usefulness score. Various indices like view ratio, like ratio, video power index, and interaction index were also calculated. Results Out of the 100 videos selected, 34 were excluded; collectively the remaining 66 videos were viewed 12,797,730 times. The most common upload sources were hospital/physician (39%), paramedic health care providers (19%), and alternative medicine (19%). The discern score was the highest in hospital/physician group (mean 19.3) and lowest in patient experience group (mean 13.4). A negative correlation was observed between the number of views (correlation coefficient -0.214), number of likes (correlation coefficient -0.242), number of comments (correlation coefficient -0.242), and the usefulness score. Conclusion Although there are multiple videos on YouTube regarding tinnitus, the overall educational content and reliability of the videos are poor. Video popularity is not associated with usefulness. Healthcare providers should counsel patients regarding videos on YouTube and try to create more comprehensive videos.

Genotype × Environment Interaction and Stability Analysis of Selected Cassava Cultivars in South Africa

Cassava (Manihot esculenta Crantz) is an important root crop worldwide. It is adapted to a wide range of environmental conditions, exhibiting differential genotypic responses to varying environmental conditions. The objectives of this study were: (1) to examine the effect of genotype, environment and genotype × environment interaction (GEI) on fresh root yield (FRY) and dry matter content (DMC); and (2) to identify superior genotypes that exhibit high performance for the traits of interest using the genetic tools of additive main effects and multiplicative interaction (AMMI) and genotype stability index (GSI) analysis. Eleven cassava genotypes were evaluated in a randomized complete block design at six trial sites in South Africa. The combined analysis of variance based on AMMI revealed significant genotype, environment and GEI for the traits. The percentage variation due to GEI was higher than the percentage variation due to genotype for FRY, reflecting differential genotypic responses across the experimental sites. The proportion of variance due to genotype variation was larger for DMC. Genotype stability index (GSI) showed that UKF3 (G6), 98/0002 (G2) and P4/10 (G5) were the highest yielding and most stable genotypes for FRY, and 98/0002 (G1), UKF3 (G6) and UKF9 (G11) were the highest yielding and most stable genotypes for DMC. Cultivars 98/0002 and UKF3 were identified as providing high stability with superior fresh root yield and DMC. These genotypes could be recommended to farmers for food, feed and industrial applications without the need for further breeding. The AMMI-2 model clustered the testing environments into three mega-environments based on the winning genotypes for FRY and DMC. Mabuyeni (KwaZulu-Natal), Shatale (Mpumalanga) and Mandlakazi (Limpopo) would be the best testing sites in future cassava-genotype evaluation and breeding programs. This study provides a baseline for a future study on the GEI of cassava varieties, using a larger set of genotypes, factoring in seasonal variation.

Association between racial residential segregation and Black-White disparities in cardiovascular disease mortality

Racial residential segregation is associated with racial health inequities, but it is unclear if segregation may exacerbate Black-White disparities in cardiovascular disease (CVD) mortality. This study aimed to assess associations between Black-White residential segregation, CVD mortality rates among non-Hispanic (NH) Black and NH White populations, and Black-White disparities in CVD mortality. This cross-sectional study analyzed Black-White residential segregation, as measured by county-level interaction index, of US counties, county-level CVD mortality among NH White and NH black adults aged 25 years and older, and county-level Black-White disparities in CVD mortality in years 2014 to 2017. Age-adjusted, county-level NH Black CVD mortality rates and NH White cardiovascular disease mortality rates, as well as group-level relative risk ratios for Black-White cardiovascular disease mortality, were calculated. Sequential generalized linear models adjusted for county-level socioeconomic and neighborhood factors were used to estimate associations between residential segregation and cardiovascular mortality rates among NH Black and NH White populations. Relative risk ratio tests were used to compare Black-White disparities in the most segregated counties to disparities in the least segregated counties. We included 1,286 counties with ≥5% Black populations in the main analysis. Among adults aged ≥25 years, there were 2,611,560 and 408,429 CVD deaths among NH White and NH Black individuals, respectively. In the unadjusted model, counties in the highest tertile of segregation had 9% higher (95% CI, 1%-20% higher, P=.04) rates of NH Black CVD mortality than counties in the lowest tertile of segregation. In the multivariable adjusted model, the most segregated counties had 15% higher (95% CI, 0.5% to 38% higher, P=.04) rates of NH Black CVD mortality than the least segregated counties. In the most segregated counties, NH Black individuals were 33% more likely to die of CVD than NH White individuals (RR 1.33, 95% CI 1.32 to 1.33, P < .001). Counties with increased Black-White residential segregation have higher rates of NH Black CVD mortality and larger Black-White disparities in CVD mortality. Identifying the causal mechanisms through which racial residential segregation widens disparities in CVD mortality requires further study.

Isobolographic analysis of the ciprofloxacin-gentamicin combination against beta-lactamase-producing Staphylococcus aureus.

Bacterial multi-resistance is a serious global problem that continues to worsen over time due to multiple factors. Among these factors, it is important to highlight the clinical misuse of antibiotics and the mechanisms that microorganisms have developed to protect themselves from these drugs. In this sense, Staphylococcus aureus (S. aureus) is a pathogen that has found a way to resist many of the drugs currently in use, so infections by this bacterium represent a serious clinical problem. The purpose of this study was to determine the type of interaction between ciprofloxacin and gentamicin against beta-lactamase-producing S. aureus using isobolographic analysis. Ciprofloxacin (0.5-0.05 mg/mL) and gentamicin (10-1 mg/mL) were used to make concentration-dependent curves for each individual drug. Thereafter, the 50 inhibitory concentration (IC50 ) of each drug was obtained, and different proportions of the ciprofloxacin-gentamicin combination-0.5:0.5, 0.8:0.2, 0.2:0.8, 0.9:0.1, 0.1:0.9, 0.95:0.05, and 0.05:0.95-were evaluated. The isobolographic analysis and the interaction index were used to analyze the data. The isobolographic evaluation of the combination showed that the ratios 0.5:0.5, 0.8:0.2, 0.2:0.8, and 0.9:0.1 produced a synergistic anti-staphylococcal effect, and the 0.95:0.05 ratio induced an additive antibacterial effect. Finally, the 0.1:0.9 and 0.05:0.95 ratios of the combination presented antagonistic effects against S. aureus. On the other hand, the interaction index showed similar results to the isobolographic analysis. The isobolographic results of this in vitro assay show that the ciprofloxacin-gentamicin combination induces synergistic, additive, and antagonistic antimicrobial effects against S. aureus.

Boron-π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach.

In the title compounds, 3-(dihydroxyboryl)anilinium bisulfate monohydrate, C6H9BNO2+·HSO4-·H2O (I), and 3-(dihydroxyboryl)anilinium methyl sulfate, C6H9BNO2+·CH3SO4- (II), the almost planar boronic acid molecules are linked by pairs of O-H...O hydrogen bonds, forming centrosymmetric motifs that can be described by the graph-set R22(8) motif. In both crystals, the B(OH)2 group acquires a syn-anti conformation (with respect to the H atoms). The presence of the hydrogen-bonding functional groups B(OH)2, NH3+, HSO4-, CH3SO4- and H2O generates three-dimensional hydrogen-bonded networks, in which the bisulfate (HSO4-) and methyl sulfate (CH3SO4-) counter-ions act as the central building blocks within the crystal structures. Furthermore, in both structures, the packing is stabilized by weak boron-π interactions, as shown by noncovalent interactions (NCI) index calculations.

Methodology for Assessing Information Development in the World Economy and its Adaptation for the Republic of Belarus

The article systematizes modern indices for the development of the information economy in 2013–2021, ranks countries by the level of information development and clarifies the positioning of the Republic of Belarus in the world system of classification of the formation level of the information economy. The development of the Republic of Belarus according to the Global Connectivity Index is considered. The model of the change trend of the Global Connectivity Index for Belarus, which allows predicting its change, has been built. The model of the trend changes in the global index of network interaction for the Republic, that allows to predict its change, as well as a model for the evolution of the functions of changes in the human development index and the index of network readiness over time, were built. A new system of indicators that take into account the methodological approaches of cliodynamics in economics has been proposed. With the help of synergetics and theory of developing systems, optimal dynamic levels of information development, taking into account the growth of the quality of anthropogenic resources, are determined. Transformations of innovative processes in the new economy in dynamics when passing bifurcation points are considered.

Мокрій Т. Ф., Малишева І. Ю. , Лапіна Л. Г., Пасічник С. С. Взаємодія з рейками коліс пасажирського вагона з новим профілем ободу ІТМ-73EP в криволі-нійних ділянках колії

Speeding up the integration of Ukraine into the European railway transportation is an important task in the current development of the Ukrainian railway transport. Currently, the most effective way to travel across borders between countries with different track gauges is the use of gauge-changeable wheelsets. Continuous traffic on the Ukrainian (1520 mm gauge) and European (1435 mm gauge) railways calls not only for gauge changing facilities, but also for the compatibility of the wheel-rail contact pair on both railways: R65 rails and a cant of 1/20 in Ukraine and UIC60 rails and a cant of 1/40 in Europe. At the Institute of Technical Mechanics of the National Academy of Sciences of Ukraine and the State Space Agency of Ukraine, a new wear-resistant wheel profile, ITM-73ER, was proposed. As predicted, its use in passenger cars will offer dynamic stability and a high dynamic performance throughout the range of operating speeds on the Ukrainian and European railways and acceptable indices of wheel – unworn rail interaction on both railways. In service, the shapes of the wheel and rail contact surfaces change due to wear, especially in curves. Because the Ukrainian and European railways mostly use wheel and rail profiles of their own, the use of the new wheel profile may impair the wheel–rail interaction process, enhance wheel flange wear, and shorten the wheel life. The goal of this work is to study the effect of the in-service rail head shape change in curves of the Ukrainian and European railways on the wheel–rail interaction indices of a passenger car with ITM-73ER profile wheels. The head shapes of outer rails of the Ukrainian and European railways’ circular curves were predicted for a side flange wear changing from 0 to 8 mm in 2 mm increments. The calculations were made for two circular curves of radius 300 m with UIC60 rails and a cant of 1/40 (Europe) and R65 rails and a cant of 1/20 (Ukraine). To speed up the prediction, it was assumed that the curves were traveled by four-axle fully loaded freight cars, which maximizes the rail wear. The freight car wheels were assumed to be unworn and machined to the S1002 profile (for the European railways) and to the standard profile specified by the Ukrainian State Standard GOST 10791:2016 (for the Ukrainian railways). Using the computed head shapes of R65 and UIC60 rails differing in wear degree, a study was conducted into their effect on the wheel–rail pair strain and stress field and the dynamic indices of car–track interaction for passenger cars with ITM73-ER profile wheels negotiating a circular curve of radius 300 m. It was shown that the use of the ITM-73ER wheel profile in passenger cars will offer improved indices of car–track interaction, for worn rails too, both on the Ukrainian railways and in the combined operation on the Ukrainian and European railways.

#3897 STRUCTURAL AND FUNCTIONAL CHARACTERISTICS OF THE HEART IN ELDERLY AND OLD PATIENTS WITH CHRONIC KIDNEY DISEASE AND ATRIAL FIBRILLATION

Abstract Background and Aims The study of cardiorenal relationships is an important area in medicine. The presence of chronic kidney disease (CKD) and atrial fibrillation (AF) in elderly and old patients requires a special integrated approach in diagnosis and treatment, taking into account the principles of patient orientation. The aim was to study of structural and functional characteristics of the heart in elderly and old patients with CKD and AF. Method 224 female and 215 male patients of elderly and old age (mean age 72.4±6.8 years) with AF were examined. Among elderly and old patients, the following types of AF were diagnosed: a permanent form was observed in 136 (30.9%), a persistent form - in 117 (26.7%), a long-term persistent form - in 98 (22.3%), a paroxysmal form - in 88 (20.1%). Glomerular filtration rate (GFR) was determined using the CKD-EPI equation. All patients underwent electrocardiography (ECG), echocardiography (EchoCG), and some patients underwent ECG monitoring by Holter with assessment of rhythm variability. Results CKD with GFR&amp;lt;60 ml/min/1.73m2 was diagnosed in 274 (62.4%) patients with AF: stage 3a – in 184 (67.2%), stage 3b – in 82 (29.9%), 4 stage - in 8 (2.9%) patients with CKD. When analyzing the structural and functional parameters of the heart, more than half of elderly and old patients with CKD had concentric left ventricular hypertrophy - 146 (53.3%), 65 (23.7%) patients had eccentric hypertrophy. The types of remodeling in elderly and old patients did not differ depending on the presence of CKD (p&amp;gt;0.05). The ejection fraction (EF) of the left ventricle in elderly and old patients did not differ depending on the presence of CKD (p = 0.5). Preserved left ventricular EF had 194 (70%) intermediate - 60 (21.7%), low - 23 (8.3%) elderly and old patients with CKD. In patients with AF and CKD, compared with patients without CKD, mitral regurgitation (p = 0.006) and aortic regurgitation (p = 0.02) were more frequently observed. Left atrial (LA) diameter, exceeding the norm, was observed in most patients regardless of the presence of CKD: in 191 (69.7%) patients with CKD and 118 (71.5%) without CKD (χ2 = 0.03, p = 0.86). Moderate and pronounced increase in LA diameter was observed in 111 (40.1%) patients with CKD and 63 (38.1%) without CKD (χ2 = 0.17, р = 0.67). When analyzing the LA index, an increase in size was observed significantly more often in patients with CKD than in patients without CKD: 79 (28.8%) and 25 (15.2%), respectively, χ2 = 10.75, p = 0.001. Enlargement of the right ventricle was detected in 94 (34.3%) patients with CKD and 53 (32.1%) without CKD (χ2 = 0.18, p = 0.67), right atrium – 35 (12.8%) patients with CKD and 19 (11.5%) without CKD (χ2 = 0.15, p = 0.7). Attention is drawn to the differences in the spectral analysis of the heart rate in elderly and old patients with CKD compared with patients without CKD: a higher index of centralization (0.55 (0.33-0.86) and 0.36 (0.25-0.48), respectively, p = 0.03) and a lower index of vagosympathetic interaction (1.48 (0.85- 2.32) and 3.16 (2.12- 4.59), p = 0.004). Conclusion When analyzing the structural and functional parameters of the heart in elderly and old patients with AF and CKD, there was an increase in the LА index, more frequent presence of mitral and aortic regurgitation compared to patients without CKD. Elderly and old patients with CKD had a lower index of vagosympathetic interaction compared to patients without CKD.

Assessing the Relative Vulnerability of Chondrichthyan Species as Bycatch Using Spatially Reported Catch Data Series

Fishery impacts pose threats not only to target species, but also to bycatch species. Nevertheless, choosing priorities for conservation or research in fisheries is often driven by economic value and most retained bycatch species such as sharks and rays have been historically of low profit. Traditional stock assessments usually require large quantities of data, financial support, and feasible study conditions. The multi-species nature of Chondrichthyan catch along with their relatively lower value and sparsity of fishery-independent data creates significant challenges to developing accurate impact predictions. This study introduces a novel technique to quantify the relative vulnerability of Chondrichthyan species taken as bycatch. The approach is based on spatial interactions between species and fishing activity (termed here the fishery interaction index, or FII) and is correlated to metrics of productivity. A database of 15 years of fisheries logbooks was used to apply the method to 20 bycatch sharks and target species in one of the largest fishing sectors of Australia’s EEZ. Overall vulnerability based on the FII-productivity combinations obtained was found to agree considerably with the IUCN status of the assessed species, with only a few exceptions that reflected the local status differing from the general global assessments.

Assessment of the Capability and Potential of Pristine, Sc-, Ti-, and Ni-Doped C24 Nanocages to Delivery and Sensor Property of Prothionamide Drug: Insight of DFT, TD-DFT Computational Methods

The capability and potential of C[Formula: see text], ScC[Formula: see text], TiC[Formula: see text], and NiC[Formula: see text] nanocages as novel candidates for delivery and sensor property of the Prothionamide (PA) drug in a biological system are investigated with density functional theory. The adsorption energy and thermodynamic parameters of PA@C[Formula: see text], PA@ScC[Formula: see text], PA@TiC[Formula: see text], and PA@NiC[Formula: see text] complexes in the absences and presence of static electrical field (SEF) (SEF[Formula: see text], SEF[Formula: see text], SEF[Formula: see text], and SEF[Formula: see text] a.u.) are calculated, and results indicated that the [Formula: see text], [Formula: see text], and [Formula: see text] values for all studied complexes in gas media are negative and exothermic. In the presence of water solvent, the [Formula: see text] values of all drug and nanocage complexes are positive. The quantum descriptors, molecular electrostatic potential, the density of state, UV–visible spectrum, and dipole moment of all drug and nanocage complexes are determined and results are analyzed. The topological results of atom in molecule and the noncovalent interaction index display that the interaction of PA drug with C[Formula: see text] is electrostatic- and van der Waals-type. The computational results suggest that the ScC[Formula: see text], TiC[Formula: see text], and NiC[Formula: see text] nanocages can be used as good candidates for the delivery and sensor of the PA drug.

Synergistic Mechanisms of Interactions between Myricetin or Taxifolin with α-Tocopherol in Oil-in-Water Emulsions.

The antioxidant interactions between α-tocopherol and myricetin in stripped soybean oil-in-water emulsions at pH 4.0 and pH 7.0 were analyzed. At pH 7.0, α-tocopherol (α-TOC):myricetin (MYR) ratios of 2:1 and 1:1 yielded interaction indices of 3.00 and 3.63 for lipid hydroperoxides and 2.44 and 3.00 for hexanal formation, indicating synergism. Myricetin's ability to regenerate oxidized α-tocopherol and slow its degradation was identified as the synergism mechanism. Antagonism was observed at pH 4.0 due to high ferric-reducing activity of myricetin in acidic environment. The interaction between α-tocopherol and taxifolin (TAX) was also investigated due to structural similarities of myricetin and taxifolin. α-Tocopherol and taxifolin combinations exhibited antagonism at both pH 4.0 and pH 7.0. This was associated with taxifolin's inability to recycle α-tocopherol while still increasing the prooxidant activity of iron. The combination of α-tocopherol and myricetin was found to be an excellent antioxidant strategy for oil-in-water emulsions at pH values near neutrality.

A novel capacity-based approach for measuring alternative interactions in multicriteria decision analysis

The issue of criteria interactions has been well addressed in multicriteria decision analysis research, whereas the interactive effects of alternatives on decision results are yet to be further investigated. To provide new insights into the issue of alternative interactions, we propose a novel approach for measuring alternative interactions by using the λ-capacity, Choquet integral, and criteria interactions. With the notion of alternative interactions being reflected and measured by criteria interactions, the approach first develops an absolute interaction index and a relative interaction index to objectively measure the degree of interactive effects between alternatives under different decision contexts. It then testifies the impact of criteria interactions on alternative interactions. To examine the effectiveness and applicability of the approach, an empirical study on city environmental performance evaluation is conducted. The empirical results show that the interaction between cities as alternatives provides valuable insights into city planning for developing effective city alliance forms.