Synthesis, molecular docking and DFT analysis of novel bis-Schiff base derivatives with thiobarbituric acid for α-glucosidase inhibition assessment.

A library of novel bis-Schiff base derivatives based on thiobarbituric acid has been effectively synthesized by multi-step reactions as part of our ongoing pursuit of novel anti-diabetic agents. All these derivatives were subjected to in vitro α-glucosidase inhibitory potential testing after structural confirmation by modern spectroscopic techniques. Among them, compound 8 (IC50 = 0.10 ± 0.05 µM), and 9 (IC50 = 0.13 ± 0.03 µM) exhibited promising inhibitory activity better than the standard drug acarbose (IC50 = 0.27 ± 0.04 µM). Similarly, derivatives (5, 6, 7, 10 and 4) showed significant to good inhibitory activity in the range of IC50 values from 0.32 ± 0.03 to 0.52 ± 0.02 µM. These derivatives were docked with the target protein to elucidate their binding affinities and key interactions, providing additional insights into their inhibitory mechanisms. The chemical nature of these compounds were reveal by performing the density functional theory (DFT) calculation using hybrid B3LYP functional with 6-311++G(d,p) basis set. The presence of intramolecular H-bonding was explored by DFT-d3 and reduced density gradient (RGD) analysis. Furthermore, various reactivity parameters were explored by performing TD-DFT at CAM-B3LYP/6-311++G(d,p) method.

A GIS approach for groundwater quality evaluation with entropy method and fluoride exposure with health risk assessment.

This study used the entropy water quality index to analyse the suitability of groundwater for human consumption as well as the hazard index to identify the probable non-carcinogenic dangers among children, women, and men in Nawada, Bihar (India). A total of 75 groundwater samples were taken from hand pumps and tube/bore wells in the pre-monsoon of 2017, and they were evaluated for various physicochemical characteristics. The region's groundwater major cations and anions are dominated by Ca2+ > Mg2+ and [Formula: see text] > Cl- > [Formula: see text] > NO3- > F > [Formula: see text]. Fluoride, chloride, and hardness exceeded WHO and BIS safe standards. Calcium, sodium, magnesium, sulphate, and chloride showed positive correlations, indicating water-rock interactions and mineral leaching and dissolution. Ionic cross-plots reveal that the dissolution of carbonate minerals was the primary source of calcium and magnesium in the groundwater. Also, silicate weathering contributed to these ions in the groundwater. The entropy water quality index (EWQI) found that 79% of groundwater samples were drinkable, whereas 21% were not consumable. The eastern, western, and some southern study areas have the worst drinking water quality. The main source of fluoride toxicity in people is groundwater. For all sampling locations, the HQ fluoride was calculated to be in the ranges of 0.04-3.69 (male), 0.04-3.27 (female), and 0.05-4 (children), indicating a considerably greater risk than the permissible levels (> 1). The fluoride-based non-carcinogenic risks are 27%, 20%, and 21% for children, women, and men, respectively. Children have higher risks from polluted water than adults, according to the non-carcinogenic health risk assessment. This study establishes a standard for regional and global scientific studies that help decision-makers and planners determine the quality of groundwater and fluoride risk and management.

Groundwater quality assessment using SPSS based on multivariate statistics and water quality index of Gaya, Bihar (India).

Groundwater is a valuable resource for developmental activities, and its demand is growing as surface water becoming scarce. Groundwater demand is increasing, resulting in reduction in water level and deterioration in water quality. A total of 156 groundwater samples were taken from Gaya, a district in Bihar (India), to check the safety of drinking water. The quality of groundwater was assessed using a water quality index (WQI). Analysed samples were assessed using a variety of physicochemical characteristics, and statistical methods principal component analysis (PCA) and cluster analysis (CA) were used as they are effective and efficient. As per the Gibbs, plot majority of the sample falls in the rock-water interaction and some evaporation dominance field. The domination of major cation in the order of Ca2+ > Mg2+ > Na+ and the major anions followed the order of HCO3- > [Formula: see text]>[Formula: see text]>[Formula: see text]>[Formula: see text]. The KMO's sample adequacy value of 0.703 and the significance level of Bartlett's test of sphericity (0.0001) were indicating that PCA may be implemented. Using the PCA, the three components recovered explained 69.58% of the total variation. Cluster analysis classified the groundwater sample into three cluster based on the similarities among chemical parameters involved in groundwater quality. HCA exhibit less, intermediate, and heavily mineralized groundwater characteristics of groups I, II, and III, respectively. The major parameters affecting the water quality in the study region are TDS, Ca2+, Mg2+, HCO3-, [Formula: see text]. WQI indicates 17% of the sample were found to be of very poor quality and not consumable. The study's findings offer insights and understanding into groundwater pollution regimes. These results used for water quality assessment leading to improved environmental management and planning and in decision-making for water quality management.

An analysis of the impact of China's macroeconomic performance on its trade partners: Evidence based on the GVAR model.

Economic strategies and planning are critical to a country's growth and development. China, like many other countries, is seeking the most cost-effective trade deals. Using the Global Vector Auto Regression (GVAR) model, this study examined the impact of a shock to China's macroeconomic factors on trading economies. The major findings reveal that there is no co-movement between the shock in Chinese gross domestic product (GDP) and German macroeconomic indicators; however, the shock has a positive and substantial influence on Japan's GDP and Unites States (US)' exchange rate. It is also worth noting that a shock to Chinese trade volume is more susceptible and more disturbing than a shock to US trade volume since it reduces trade volume and causes the Ren Min Bi (RMB) to devalue permanently. Furthermore, the analysis shows that Chinese stock prices have a major influence on German economy since China's GDP, trade volume, and currency appreciate over time when its stock price rises. Finally, the exchange rate shock is beneficial to Germany as it boosts GDP and trade volume but has a negative influence on US stock prices. The current study is, therefore, expected to be a suitable beginning point for the governments and policymakers of trading partners to design an effective trade policy to minimize the impact on major economic variables.

Babchi Oil-Based Nanoemulsion Hydrogel for the Management of Psoriasis: A Novel Energy Economic Approach Employing Biosurfactants.

The current research aimed to assess the Babchi oil nanoemulsion-based hydrogel prepared using biosurfactants through a low-energy emulsification process for the topical management of psoriasis. The emulsification capacity and solubilities of many nanoemulsion constituents such as surfactants, co-surfactants, and oil were considered to determine the range of concentration of the constituents. Pseudoternary phase diagrams were created using the method of titration. Nanoemulgel structure, morphology, micromeritics, conductivity, and viscosity were all optimized. The assessment of the Babchi oil nanoemulgel included particle size, polydispersity index (PDI), drug content, pH, spreadability, rheological management, ex vivo drug study, 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging ability, in vitro drug release, release kinetics, and dermatokinetics. The selected ratios of the surfactant mixture (Smix) taken were 3:1. The entrapment efficiency estimated was 91.298%. The zeta potential of Babchi oil was observed to be -24.93 mV at 25 °C with water as a dispersant, viscosity as 0.887 cP, and material absorption as 0.01 nm. The size distribution of the particle was 108 nm by the intensity and the conductivity observed was 0.03359 mS/cm. The cumulative amount of Babchi oil penetrated and fluxed by nanoemulgel was considered larger (p ≤ 0.05) than the conventional formulations. Skin retention was observed to be good with decreased lag time. The formulation followed the Higuchi Korsmeyer for Fickian Peppas model for in vitro drug release studies. The oil was most effective on the epidermal layer of the skin for treatment. It was established that the Babchi oil nanoemulgel formulation had superior permeability capabilities for topical and transdermal administration and is a viable alternative to traditional formulations.

Assessment of the key regulatory genes and their Interologs for Turner Syndrome employing network approach.

Turner Syndrome (TS) is a condition where several genes are affected but the molecular mechanism remains unknown. Identifying the genes that regulate the TS network is one of the main challenges in understanding its aetiology. Here, we studied the regulatory network from manually curated genes reported in the literature and identified essential proteins involved in TS. The power-law distribution analysis showed that TS network carries scale-free hierarchical fractal attributes. This organization of the network maintained the self-ruled constitution of nodes at various levels without having centrality-lethality control systems. Out of twenty-seven genes culminating into leading hubs in the network, we identified two key regulators (KRs) i.e. KDM6A and BDNF. These KRs serve as the backbone for all the network activities. Removal of KRs does not cause its breakdown, rather a change in the topological properties was observed. Since essential proteins are evolutionarily conserved, the orthologs of selected interacting proteins in C. elegans, cat and macaque monkey (lower to higher level organisms) were identified. We deciphered three important interologs i.e. KDM6A-WDR5, KDM6A-ASH2L and WDR5-ASH2L that form a triangular motif. In conclusion, these KRs and identified interologs are expected to regulate the TS network signifying their biological importance.