Alcohol Group Research Articles

Nickel‐catalyzed Reductive Hydrolysis of Nitriles to Alcohols

Nitriles are an abundant class of compounds that are widely used as versatile feedstocks to produce various chemicals including pharmaceuticals, and agrochemicals as well as materials. Here we report Ni‐catalyzed reductive hydrolysis of nitriles to alcohols in the presence of molecular hydrogen. This conversion likely occurs in a domino reaction sequence that first involves the hydrogenation of nitrile to primary imine, then the hydrolysis of imine, and subsequent deamination to the aldehyde, which is finally hydrogenated to the desired alcohol. Crucial for this reductive hydrolysis process is the commercially available triphos‐ligated Ni‐complex that enables highly efficient and selective transformation of aromatic, heterocyclic, and aliphatic nitriles including fatty nitriles to prepare functionalized primary alcohols. Further, the synthetic applicability of this Ni‐based protocol is presented for the selective conversion of nitrile to alcoholic group in structurally diverse and complex drug molecules as well as agrochemicals. The resulting products, alcohols are indispensable chemicals commonly used in organic synthesis and life sciences as well as material and energy technologies.

Nickel-catalyzed Reductive Hydrolysis of Nitriles to Alcohols.

Nitriles are an abundant class of compounds that are widely used as versatile feedstocks to produce various chemicals including pharmaceuticals, and agrochemicals as well as materials. Here we report Ni-catalyzed reductive hydrolysis of nitriles to alcohols in the presence of molecular hydrogen. This conversion likely occurs in a domino reaction sequence that first involves the hydrogenation of nitrile to primary imine, then the hydrolysis of imine, and subsequent deamination to the aldehyde, which is finally hydrogenated to the desired alcohol. Crucial for this reductive hydrolysis process is the commercially available triphos-ligated Ni-complex that enables highly efficient and selective transformation of aromatic, heterocyclic, and aliphatic nitriles including fatty nitriles to prepare functionalized primary alcohols. Further, the synthetic applicability of this Ni-based protocol is presented for the selective conversion of nitrile to alcoholic group in structurally diverse and complex drug molecules as well as agrochemicals. The resulting products, alcohols are indispensable chemicals commonly used in organic synthesis and life sciences as well as material and energy technologies.

Expanding the high-pH range of the sucrose synthase reaction by enzyme immobilization

The glycosylation of an alcohol group from a sugar nucleotide substrate involves proton release, so the reaction is favored thermodynamically at high pH. Here, we explored expansion of the alkaline pH range of sucrose synthase (SuSy; EC 2.4.1.13) to facilitate enzymatic glycosylation from uridine 5’-diphosphate (UDP)-glucose. The apparent equilibrium constant of the SuSy reaction (UDP-glucose + fructose ↔ sucrose + UDP) at 30 °C increases by ∼4 orders of magnitude as the pH is raised from 5.5 to 9.0. However, the SuSy in solution loses ≥80% of its maximum productivity at pH ∼7 when alkaline reaction conditions (pH 9.0) are used. We therefore immobilized the SuSy on nanocellulose-based biocomposite carriers (∼48 U/g carrier; ≥ 50% effectiveness) and reveal in the carrier-bound enzyme a substantial broadening of the pH-productivity profile to high pH, with up to 80% of maximum capacity retained at pH 9.5. Using reaction by the immobilized SuSy with automated pH control at pH ∼9.0, we demonstrate near-complete conversion (≥ 96%) of UDP-glucose and fructose (each 100mM) into sucrose, as expected from the equilibrium constant (Keq = ∼7 × 102) under these conditions. Collectively, our results support the idea of glycosyltransferase-catalyzed synthetic glycosylation from sugar nucleotide donor driven by high pH; and they showcase a marked adaptation to high pH of the operational activity of the soybean SuSy by immobilization.

Biodegradable Plastics from Marine Biomass: A Solution to Marine Plastic Pollution

The growing demand for plastics has raised environmental concerns due to their non-biodegradable nature. Sustainable solutions are urgently required to decrease plastic pollution. This study explored the potential of Sargassum wightii, a seaweed found in Malaysia, as a sustainable material for bioplastic films. The seaweed-based bioplastic was produced using an extraction-based method where alginate was formed using NaOH, followed by mixing sodium alginate with isopropanol and potato starch. The bioplastic was then characterized using various analytical techniques, including Thermogravimetric Analysis (TGA), Scanning Electron Microscopy (SEM), X-ray Diffraction (XRD), and Fourier-Transform Infrared (FTIR) spectroscopy. Physical properties such as density and moisture content, along with environmental tests like water absorption and biodegradability, were evaluated. TGA analysis indicated that 31.12% of the sample remained as residue. FTIR spectroscopy identified the presence of bioactive compounds, with a prominent alcohol group peak at 3358cm-1. XRD analysis revealed a peak at 23.1°, indicating crystallinity within the sample. The moisture content of the bioplastic film was found to be 21.16%. The water absorption test demonstrated the film's hydrophilic nature, showing a 60% increase in weight. A soil burial test for biodegradability confirmed a 40% reduction in weight over 21 days, indicating a reasonable degradation rate. These findings suggest that seaweed holds promise as an alternative raw material for bioplastic production, contributing to more sustainable materials and reducing reliance on non-biodegradable plastics.

The Effect of the Structure of the Alcohol Component on the Plasticizing Ability of the Ester of Aliphatic Dicarboxylic Acid

Esters of aliphatic dicarboxylic acids are promising plasticizers of polyvinyl chloride due to their low toxicity and high biodegradability. Plasticized PVC materials containing them are characterized by high frost resistance and heat resistance. In this regard, esters of adipic acid and alkoxylated alcohols with various structures have been obtained. The influence of alcohol structure on the plasticizing ability of ether has been determined. A theoretical assessment of the plasticizing effect of diesters in relation to PVC was performed based on the calculation of Hansen solubility parameters. For this purpose, the thermodynamic compatibility of adipates with PVC was investigated. The processability of esters in the composition of PVC compositions was studied according to the values of the critical temperature of dissolution of PVC. The intervals of transition of plastics from a glassy to a highly elastic state, as well as the depression of the glass transition temperature of compounds containing adipates, were determined. Rheological characteristics of PVC compositions based on the obtained adipates were investigated. It is shown that the chemical structure of the alcohol group determines the important technological and operational characteristics of esters in the composition of polymer materials.

Enantioselective Synthesis of Axially Chiral Allylic Nitriles via Nickel-Catalyzed Desymmetric Cyanation of Biaryl Diallylic Alcohols.

Axially chiral nitriles are common motifs in organic photoelectric materials, biological compounds, and agrochemicals. Unfortunately, the limited synthetic approaches to axially chiral nitriles have impeded their availability. Herein, we report the first nickel-catalyzed desymmetric allylic cyanation of biaryl allylic alcohols for the synthesis of axially chiral nitrile structures in high yields with excellent enantioselectivities (up to 90 % yield and >99 % ee). This process enables the synthesis of a diverse range of axially chiral allylic nitriles bearing β,γ-unsaturated alcohol moieties. Leveraging the allylic alcohol and cyano groups as versatile functionalization handles allow for further derivatization of these axially chiral frameworks. Density functional theory (DFT) calculations suggest that both steric and electronic interactions play crucial roles in determining the enantioselectivity of this transformation. Moreover, this mild and facile protocol is also applicable for gram-scale preparation of the chiral nitriles.

Enantioselective Synthesis of Axially Chiral Allylic Nitriles via Nickel‐Catalyzed Desymmetric Cyanation of Biaryl Diallylic Alcohols

AbstractAxially chiral nitriles are common motifs in organic photoelectric materials, biological compounds, and agrochemicals. Unfortunately, the limited synthetic approaches to axially chiral nitriles have impeded their availability. Herein, we report the first nickel‐catalyzed desymmetric allylic cyanation of biaryl allylic alcohols for the synthesis of axially chiral nitrile structures in high yields with excellent enantioselectivities (up to 90 % yield and >99 % ee). This process enables the synthesis of a diverse range of axially chiral allylic nitriles bearing β,γ‐unsaturated alcohol moieties. Leveraging the allylic alcohol and cyano groups as versatile functionalization handles allow for further derivatization of these axially chiral frameworks. Density functional theory (DFT) calculations suggest that both steric and electronic interactions play crucial roles in determining the enantioselectivity of this transformation. Moreover, this mild and facile protocol is also applicable for gram‐scale preparation of the chiral nitriles.

Analyzing Daytime/Nighttime Pedestrian Crash Patterns in Michigan Using Unsupervised Machine Learning Techniques and their Potential as a Decision-Making Tool

Background Data mining applications are becoming increasingly common across various fields. Numerous data mining methodologies have been utilized in pedestrian crash data analysis. However, association and correspondence analyses have yet to be extensively employed in pedestrian safety literature to support decision-making. Material and Methods Road lighting significantly affects pedestrian crashes, highlighting the importance of examining pedestrian crash patterns during daytime and nighttime. This study analyzed pedestrian fatal and injury crashes in Michigan from 2011 to 2021 under varying road lighting conditions. The study identified pedestrian crash patterns using unsupervised machine-learning techniques based on several multidimensional factors. The Association Rules Learning (ARL) technique was used to determine general associations of patterns leading to pedestrian crashes. At the same time, Multiple Correspondence Analysis (MCA) helped understand crash attribute patterns in two notable scenarios: elderly pedestrian crashes during daytime lighting and high-speed midblock crashes during nighttime. These methods revealed key patterns associated with contributing factors to pedestrian crashes in different lighting conditions. Results In the analysis of cloud combinations involving elderly pedestrians during daylight, it was found that: 1) elderly pedestrians were significantly involved in severe injury crashes at two-lane midblock locations with a speed limit between 45 and 65 mph; 2) improper actions by elderly drivers were significantly associated with elderly pedestrians on wide roads (>5 lanes); and 3) the complex interaction between city streets with 3-5 lanes was significantly correlated with drivers 'failed to yield' actions. Additionally, in the analysis of cloud combinations involving nighttime pedestrian crashes at high-speed midblock locations, it was found that 1) a specific age group of alcohol- or drug-involved pedestrians (19-30) was significantly associated with young drivers and improper driver actions; 2) during the winter season, young pedestrians were significantly involved in moderate injury crashes at undivided midblock locations; and 3) elderly drivers and 'failed to yield' actions were highly correlated with 3-5 lane roadways. Discussion The research findings are expected to raise awareness of Michigan pedestrian crash patterns under daytime and nighttime lighting conditions. They will also recommend safety countermeasures for practitioners to enhance pedestrian safety in walkable cities. The proposed methodologies can uncover relationships that need to be well-documented in the existing literature on pedestrian safety. Additionally, these methods can identify valuable relationships without restricting variables to being either dependent or independent, and they can reveal relationships that might be challenging to detect otherwise. The results will also provide decision rules and visualizations that are easy to understand. Conclusion The results showed that the proposed techniques can analyze pedestrian crash data in a way that aligns with understanding pedestrian crash characteristics. Traffic safety administrators could benefit from this methodology as a decision-support tool.

Effects of Kalimeris indica on alcohol-induced liver injury through storing Nrf2/HO-1 pathway and gut microbiota.

Kalimeris indica (L.) Sch. Bip., (K. indica) is a plant classified under the genus Kalimeris within the Asteraceae family. The herb of K. indica has been historically utilized as a traditional medicine. The consumption of excessive amounts of alcohol represents a lifestyle choice that can induce tissue damage and contribute to the development of various health conditions. The HPLC-MS method was used to reveal the chemical composition of K. indica extract. HepG2 cells were used to test the in vitro oxidative stress. C57BL/6 mice were used to construct the in vivo alcohol-induced liver injury. H/E staining and serum ALT and AST levels were tested to assess the in vivo protective effect of ML (50 and 200mg/kg). GSH, SOD, and CAT levels along with byproduct MDA levels were used to evaluate the in vivo oxidative stress. Immunohistochemical experiments were used to examine the in vivo Nrf2 and HO-1 levels. 16S rRNA gene-based profiling method was used to test the alteration in gut microbiota. 16 compounds were identified from K. indica extract. K. indica treatment reduced oxidative stress in HepG2 cells treated with 5% alcohol. H/E staining results showed that K. indica (50 and 200mg/kg) alleviated liver injury caused by alcohol administration, eliciting a similar protective effect to the positive drug silymarin. Serum ALT and AST examination gave a consistent result, showing that ML could restore serum ALT and AST levels in mice treated with alcohol. Furthermore, K. indica could also restore GSH, SOD, CAT, and MDA levels in alcohol-treated mice, showing a potent effect on oxidative stress alleviation. Immunohistochemical experiments indicated that K. indica showed the liver protective effect through Nrf2/HO-1 pathway. 16S rRNA gene-based profiling revealed that alcohol treatment caused the alteration in gut microbiota, while K. indica treatment could result in a significantly richer variety of microbial communities compared to the alcohol group. K. indica (ML) has a protective effect on liver injury caused by alcohol administration. The Nrf2/HO-1 pathway and gut microbiota regulation were involved in the ML-induced liver protection. All the results indicate that K. indica has a potential in the treatment of alcohol-induced liver injury.

The Interaction of Apical Periodontitis, Cigarette Smoke, and Alcohol Consumption on Liver Antioxidant Status in Rats.

This study aimed to investigate the impact of alcohol (A), secondhand cigarette smoking (ShS), and their combined effect on liver antioxidant activity and hepatic damage in rats with induced apical periodontitis (AP). Thirty-five female Wistar rats were randomly allocated into five groups (n = 7): (1) control (rats without ShS, alcoholic diet, or AP), (2) control-AP (induced AP only), (3) ShS-AP (ShS exposure and induced AP), (4) A-AP (alcoholic diet and induced AP), and (5) A+ShS-AP (alcoholic diet, ShS exposure, and induced AP). Alcohol was administered through semi-voluntary intake, while ShS exposure involved the daily inhalation of cigarette smoke. The experimental period lasted 8 weeks, with AP induction occurring in the 4th week following molar pulp exposure. Liver samples were collected post-euthanasia for histomorphometric and antioxidant marker analyses. All AP-induced groups exhibited increased liver sinusoidal dilation compared to the control group (p < 0.05). AP significantly reduced total antioxidant capacity (FRAP) across all groups (p < 0.05). In AP-induced groups, FRAP levels were further decreased in ShS-AP and A+ShS-AP compared to control-AP (p < 0.05). AP also led to a decrease in the glutathione defense system (p < 0.05). Rats with alcohol exposure (A-AP and A+ShS-AP) showed reduced glutathione peroxidase activity (p < 0.05). Glutathione reductase activity was comparable in the control and control-AP groups (p > 0.05), but significantly decreased in the alcohol and ShS-exposed groups (p < 0.05). Apical periodontitis can relate to morphological changes in the liver's sinusoidal spaces and impairment of liver's antioxidant capacity of rats, particularly when combined with chronic alcohol consumption and exposure to cigarette smoke.

MUNTINGIA CALABURA SILVER NANOPARTICLES DETERIORATE OXIDATIVE IMPAIRMENT WITH POTENT ANTIBACTERIAL ACTIVITY

Objective: The current study exemplifies the synthesis of silver nanoparticles using Muntingia calabura L. (Mc-AgNP’s) fruit extract utilizing a green approach and testing the efficacy of synthesized NP’s. Methods: The green synthesize approach was used to synthesis Mc-AgNP’s followed by characterization using Fourier Transform Infrared Spectroscopy (FTIR), X-ray Diffraction (XRD), Energy Dispersive X-ray Spectroscopy (EDX), and Field Emission Scanning Electron Microscopy (FESEM). Radical scavenging activity was assessed using DPPH, FRAP, and H202, followed by antibacterial activity. Results: The characteristic features of synthesized Muntingia calabura silver nanoparticles (Mc-AgNP’s) were analyzed using FT-IR which particularizes different functional groups with a broadband at 3408 cm-1 representing hydroxyl (-OH) stretching a peak at 1593.27 cm-1 corresponds to C = O groups in amide whereas a dip at 1383 cm-1 represents C-N amine and C-O stretching of alcohol groups were found. The Crystallinity of synthesized Mc-AgNP’s exhibited face-centered cubic (fcc) crystalline structure and the bio-reduction of the silver ions in solution was monitored by Energy dispersive X-ray spectroscopy (EDX). The FESEM analysis indicates that Mc-AgNP’s were dispersed in the solution using micrographs and the size ranged from 10 to 60 nm. The synthesized Mc-AgNP’s efficiently scavenged free radicals in a dose-dependent manner with 69% for DPPH, 59.9% for FRAP, and 64% for H202 respectively. Further, the synthesized Mc-AgNP’s demonstrated a potent antimicrobial agent against tested bacterial and fungal strains with a maximum zone of inhibition observed in S. aureus, K. pneumonia, and P. vulgaris with 14.6, 13.8, and 12.4 mm. Similarly, antifungal activity with Trichoderma harzianum demonstrated the highest zone with 18 mm followed by Aspergillus oryzae with 7 mm. Conclusion: These results highlight the interesting potential of synthesized Mc-AgNP’s as an effective source of bioactive compounds with potent antioxidant and antibacterial activity.

More Efficient Chemical Recycling of Poly(Ethylene Terephthalate) by Intercepting Intermediates.

The research presented in this paper offers insight into the availability of intermediates in the depolymerization of polyethylene terephthalate (PET) to be used as feedstock to create value-added products. Monitoring the dispersity, molecular weight, end groups, and crystallinity of reaction intermediates during the heterogeneous depolymerization of PET offers insight into the mechanism by which the polymer chains evolve during the reaction. Our results show dispersity decreases and crystallinity increases while the yield of insoluble PET remains high early in the reaction. Our interpretation of this data depicts a mechanism where chain scission targets amorphous tie chains between crystalline phases. Targeting the tie-chains lowers the Mn of the polymer without changing the amount of recovered polymer flake. Chain scission of tie-chains and isolating highly crystalline PET lowers the dispersity (Đ) of the polymer chains, as the size of the crystalline lamellae guides the molecular weight of the depolymerized oligomers. When sufficient end groups of PET chains are converted to alcohol groups, the PET flakes break apart into highly crystalline and less disperse polymer. Our results also demonstrate that the oligomeric depolymerization intermediates are readily repolymerized, offering new opportunities to chemically recycle PET more effectively and efficiently, from both an energy and purification standpoint.

Antimicrobial and antioxidant study of combined essential oils of Anethum Sowa Kurz. and Trachyspermum ammi (L.) along with quality determination, comparative histo-anatomical features, GC‒MS and HPTLC chemometrics

Spices played crucial and variable roles in traditions, culture, history, religious ceremonials and festivals along with fetching food flavor and microbial protection globally due to presence of structurally unique and multi-natured chemotypes. Their existence in dishes portrayed key roles in improving shelf life by regulating spoilage of cuisine with different synergistic mechanism. Histo-anatomically (A) sowa exhibited distinguished cellular attributes which created remarkable differences with T. ammi. HPTLC chemometrics of both fruits revealed several peaks for active metabolomics with unique isocratic combination of menstruum. GC-MS study of hydro-distillate exhibited presence of monoterpenic cyclic and aromatic hydrocarbons, alcoholic and ketonic groups along with phenolic derivative that covers majorly 90% of total metabolites. Combined essential oils (EOs 1 + 2) of both fruits showed excellent antimicrobial activity against various clinical pathogenic strains such as K. pneumoniae at 10 µL/mL, S. aureus at 2.5 µL/mL, E. coli and E. faecalis at 1.25 µL/mL, and MRSA and Bcereus at 0.625 µL/mL and (C) albicans at 0.312 µL/mL as the MIC. The antioxidant study of (EOs 1 + 2) with maximum inhibition percentage to DPPH assay was 84.02 ± 1.05 at 100 µg/mL, and minimal inhibition was 72.31 ± 0.63 at 5 µg/mL with IC50 value 4.69 ± 0.22 µg/mL, while ABTS assay extreme was 79.15 ± 2.14 µg/mL and minimal was 67 ± 1.34 with the IC50 value of 18.37 ± 0.15 µg/mL, in superoxide assay uppermost inhibition was 81.03 ± 0.27 µg/mL and lowest was at 65.16 ± 3.15 with the IC50 value 16.46 ± 0.54, and H2O2 radical scavenging activity, predominant value was 78.01 ± 0.47 and least was 64.1 ± 2.01 with IC50 15.58 ± 0.34. These comparative key diagnostic features and synergistic effect of multicomponent natural antimicrobials will provide profound intellect of ancient utility and further scientists to explore their multiple mechanistic modality and application in food and beverages industry.

The potential mechanisms underlying the effect of acute alcohol use on duration perception.

Acute alcohol consumption has been found to cause duration perception distortions, but the directions of these distortions are not consistent. The mechanisms underlying this effect are also unclear. The present study seeks to elucidate the effect of acute alcohol consumption on duration perception and the mechanisms involved. Forty-one participants in the placebo group and 40 in the alcohol group completed time bisection tasks, attentional network tests, digit span backward tests and arousal reports to evaluate their duration perception, attentional network, working memory capacity and arousal. The results showed that the alcohol group overestimated duration compared to the placebo group. The alcohol group also showed increased arousal, impaired executive control of attention and reduced working memory capacity. Arousal mediated the effect of acute alcohol consumption on duration perception, whilst working memory capacity masked this effect. The findings are discussed based on the Scalar Timing Model and the Cognitive Resource Allocation Model.

Adsorptive removal of cadmium (II) from wastewater using activated carbon synthesized from stem of Khat (Catha edulis)

IntroductionCadmium is among the most hazardous heavy metals, posing the greatest risk to human beings and the environment. Adsorption with activated carbon prepared from agricultural waste is the most effective way to remove cadmium (II) from wastewater. In this study, activated carbon prepared from the stem of Khat (Catha edulis) plant was used for the removal of cadmium (II) from wastewater. ObjectiveTo evaluate the efficiency and mechanism of the removal of cadmium (II) from wastewater using Khat (Catha edulis) stem activated carbon at different operating parameters. MethodProximate and Fourier transform infrared analyses were conducted to characterise the prepared Khat stem-activated carbon. The effects of initial cadmium concentration, adsorbent dose, pH, contact time, and agitation speed on the cadmium removal efficiency of Khat stem-activated carbon were evaluated. Furthermore, isotherm and kinetic models of adsorption were used to evaluate the mechanism of cadmium removal. ResultThe proximate analysis indicated that the activated carbon derived from Khat stems possesses a bulk density of 0.58 g/cm3 and surface area of 615 m2/g. Additionally, the prepared Khat stem activated carbon has 4 %, 14 %, and 22 % of moisture content, ash content, and volatile matter, respectively. Furthermore, the proximate analysis indicated that the Khat stem activated carbon has a porosity of 55 %. The Fourier transformed infrared spectroscopy result indicated the presence of phenolic, alcoholic, and carboxylic acid functional groups on the surface of Khat stem activated carbon. The experimental data showed a better fit with the Langmuir isotherm model (R-squared and chi-square value of 0.9727 and 1.3936, respectively) and the pseudo-second-order kinetic model (R-squared and chi-square values of 0.9032 and 0.2179, respectively). The highest adsorption efficiency of cadmium (97 %) was attained at an adsorbent dose of 0.125 g, a contact time of 30 min, an initial cadmium concentration of 20 mg/L, a pH of 5, and an agitation speed of 100 rpm at room temperature (25 °C). ConclusionThe results obtained in this research demonstrated that activated carbon from Khat stems can be employed as an economical, ecologically friendly, easily accessible and efficient activated carbon to remove Cd (II) from wastewater.

Comparative study of CT-guided radiofrequency and alcohol ablation in the treatment of primary hyperhidrosis.

This study compared the efficacy and complications of percutaneous radiofrequency ablation with anhydrous alcohol ablation of sympathetic nerves in treating hyperhidrosis of the head and palms. A retrospective analysis was conducted on 54 patients with primary hyperhidrosis in our department from June 2018 to June 2021, divided into a radiofrequency ablation group (30 cases) and an anhydrous alcohol ablation group (24 cases). Treatment outcomes were compared by analyzing the number of CT scans, effectiveness, and complications. In the radiofrequency group, symptoms of bilateral hyperhidrosis significantly improved in 24 patients, with an 80% postoperative satisfaction rate. In the alcohol ablation group, symptoms significantly improved in 19 patients postoperatively, with a 79.2% satisfaction rate. There was no statistically significant difference in effectiveness or complications between the two groups (all P > 0.05). The number of CT scans in the radiofrequency group was 4.60 ± 0.56 and 6.08 ± 0.28 in the alcohol group, showing a statistically significant difference (P < 0.05). This study concluded that both percutaneous radiofrequency ablation and alcohol ablation are effective methods for hyperhidrosis treatment, with similar effectiveness and complication rates, but the radiofrequency ablation group required fewer CT scans.

Influences of surface active-groups on the exothermic properties and oxidation of coal molecules

In this study, coal samples' reactive group contents were changed using extractants, and the effects of the reactive group contents spontaneous coal combustion were investigated using infrared spectroscopy, thermogravimetry/derivative thermogravimetry, and differential scanning calorimetry. The results showed that the coal samples' hydroxyl group contents decreased in the order ethylenediamine (3.832 %) > N-methyl-2-pyrollidone mixed solution (2.091 %) > petroleum ether (0.882 %) > toluene (0.495 %) and that the hydroxyl group content was inversely related to the characteristic temperature point. RDG analysis showed that ethylenediamine formed N–H–O hydrogen bonds with hydroxyl-group-bearing molecules, coal molecules formed C–H–O hydrogen bonds with NMP molecules, petroleum ether generated a cumulative dispersive force with aliphatic side chains, and toluene molecules' benzene rings formed a very stable spatial structure with coal molecules' benzene rings. The thermogravimetry/derivative thermogravimetry curves showed that because the characteristic temperature points of the extracted coal samples moved to the high-temperature region from T5 onward, the coal samples had to be heated to a higher temperature to reach the energy required for the reaction. From the DSC thermograms, the exergy decreased in the order toluene (110.68 J/g) > NMP (110.52 J/g) > ethylenediamine (78.29 J/g) > petroleum ether (65.45 J/g). With increasing temperature from T1 to T6, the Pearson correlation coefficients of the alcoholic and phenolic hydroxyl groups were calculated at −0.7, −0.72, −0.93, −0.84, −0.8, −0.8, and −0.93 and −0.72, −0.91, −0.83, −0.79, −0.815, and −0.91, respectively, indicating that the hydroxyl group content influenced the coal's spontaneous combustion more than the other groups' contents.

Rapidly Screening the Correlation between the Rotational Mobility and the Hydrogen Bonding Strength of Confined Water.

Automated Deuterium Relaxation-Ordered SpectroscopY in solution (ADROSYS), an automated two-dimensional deuterium NMR methodology, discriminates between D2O populations (as well as deuterium-labeled alcohol groups) whose properties differ as a result of being confined inside nanoscale volumes. In this contribution, a proof-of-principle demonstration on reverse micelles (RMs) yields the insight that as the length scale of the confinement decreases from several nanometers down to less than a nanometer, the position of the signal peak migrates through the two-dimensional (2D) spectrum, tracing out a distinctive path in the 2D space (of relaxation time vs chemical shift). The signals typically follow a relatively gentle linear path for water confined on the scale of several nanometers, before curving once the surfactants confine the water molecules to length scales smaller than 1-2 nm. The qualitative shape of this path, especially in the regime of strong confinement, can change with different choices of surfactants, i.e., a different choice of chemistry at the edges of the confining environment. An important facet of this research was to demonstrate the relatively wide applicability of these techniques by showing that both: (1) Standard modern NMR instrumentation is capable of deploying an automated measurement, even though the choice of a deuterium nucleus is nonstandard and frequently requires companion proton spectra in order to reference the chemical shifts; and (2) well-established (though underutilized) modern techniques can process the resulting signal even though it involves the somewhat unusual combination of chemical shifts along one dimension and a distribution of relaxation times along another dimension. In addition to demonstrating that this technique can be deployed across many samples of interest, detailed facts pertaining to the broadening or shifting of resulting signals upon inclusion of various guest molecules are also discussed.

GC–MS analysis, molecular docking, and pharmacokinetic studies on Dalbergia sissoo barks extracts for compounds with anti-diabetic potential

Diabetes is a metabolic condition defined by abnormal blood sugar levels. Targeting starch-hydrolyzing enzymes and Dipeptidyl Peptidase 4 (DPP-4) expressed on the surface of numerous cells is one of the key strategies to lower the risk of Type-2 diabetes mellitus (T2DM). Dalbergia sissoo Roxb. bark (DSB) extracts have been reported to have anti-diabetic properties. This study intended to scientifically validate use of alcoholic and hydro-alcoholic extracts of DSB for T2DM by conducting preliminary phytochemical investigations, characterising potential phytochemicals using Fourier transform infrared (FT-IR) spectroscopy and Gas chromatography-mass spectrometry (GC–MS) analysis followed by comprehensive in-silico analysis. A qualitative phytochemical evaluation indicated the presence of alkaloids, phenolics, glycosides, conjugated acids and flavonoids. Ethanolic extracts showed highest total phenolic content (TPC) (127.072 ± 14.08031 μg GAE/g dry extract) and total flavonoid content (106.911 ± 5.84516 μg QE /g dry extract). Further FT-IR spectroscopy also revealed typical band values associated with phenol, alcohol, alkene, alkane and conjugated acid functional groups. The GC–MS analysis identified 139 compounds, 18 of which had anti-diabetic potential. In-silico ADMET analysis of potential compounds revealed 15 compounds that followed Lipinski’s rule and demonstrated drug-like properties, as well as good oral bioavailability. Molecular docking was utilised to analyse their potential to interact with three targets: α-amylase, α-glucosidase, and DPP-4, which are crucial in managing diabetes-related problems. Molecular Docking analysis and membrane permeability test utilising the PerMM platform revealed that compounds in the extracts, such as Soyasapogenol B and Corydine, had better interactions and permeability across the plasma membrane than standard drugs in use. Molecular dynamics simulations also showed that selected compounds remained stable upon interaction with α-amylase. Overall, using the in-silico approaches it was predicted that DSB extracts contain potential phytochemicals with diverse anti-diabetic properties. It further needs to be investigated for possible development as formulation or drug of choice for treating T2DM.

ADAM8 promotes alcoholic liver fibrosis through the MAPK signaling pathway

The effect and molecular regulatory mechanism of A Disintegrin and Metalloproteinase 8 (ADAM8) were explored in alcoholic liver fibrosis (ALF). C57BL/6N male mice were randomly divided into control, alcohol, and ADAM8-sgRNA3 plasmid groups. The control group received control liquid diet, while the alcohol and ADAM8-sgRNA3 plasmid groups were given alcohol liquid feed diet combined with ethanol gavage treatment for 8 weeks to induce ALF modeling. In addition, the ADAM8-sgRNA3 plasmid group was injected with the effective ADAM8-sgRNA3 plasmid, while the alcohol and control group mice were injected with an equivalent amount of physiological saline. LX-2 human hepatic stellate cells were divided into control, alcohol, si-ADAM8-2, and si-ADAM8-NC groups and induced for 48 h for model establishment in vitro. Serological detection, pathological staining, Western blotting, qRT-PCR and CCK8 assay were performed for experiments. Compared with the alcohol group, ADAM8 mRNA, protein and, positive area rate, serological indicators, pathological changes, and the expression of liver fibrosis marker and MAPK signaling pathway-related factors in the ADAM8-sgRNA3 plasmid group significantly decreased in vivo. Compared with the alcohol group, ADAM8 mRNA and protein expression, cell viability, and the expression of liver fibrosis markers and MAPK signaling pathway-related factors (p-ERK1/2, PCNA, Bcl-2, p-c-Jun, TGFβ1, p–p38 MAPK and HSP27) reduced significantly in the si-ADAM8-2 group. Therefore, ADAM8 promotes ALF through the MAPK signaling pathway, a promising target for treating ALF.