Acid Stability Research Articles

Stability of the Glycated Amino Acid 6-(2-Formyl-5-hydroxymethyl-1-pyrrolyl)-l-norleucine (Pyrraline) During Oxidation.

Food proteins may be modified during processing and storage through reactions with reducing sugars (Maillard reaction, glycation) or by reactive oxygen species (protein oxidation). Little is known about particular reactions at the interface of glycation and oxidation. In the present study, the glycated amino acid pyrraline (6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-l-norleucine) and the proteinogenic amino acids tyrosine and tryptophan were subjected to different types of oxidation. The stability of the amino acids was assessed by HPLC with UV detection, whereas oxidation products were assigned by HPLC with triple quadrupole or time-of-flight mass spectrometric detection. Conditions that lead to oxidation of aromatic proteinogenic amino acids can also lead to oxidation of pyrraline. Pyrraline was particularly unstable in the presence of permanganate, hypochlorite, and under hydroxyl radical-generating conditions (iron, ethylenediaminetetraacetic acid, ascorbic acid). Evidence obtained by high-resolution mass spectrometry revealed the oxidation of pyrraline to 6-(2,5-diformyl-1-pyrrolyl)-l-norleucine, 6-(2-carboxy-5-hydroxymethyl-1-pyrrolyl)-l-norleucine, 6-(2-formyl-5-carboxy-1-pyrrolyl)-l-norleucine, and 6-(2,5-dicarboxy-1-pyrrolyl)-l-norleucine in the presence of potassium permanganate. The latter product was isolated by semipreparative HPLC and characterized by NMR. Under hydroxyl radical-generating conditions, pyrraline is hydroxylated at the ring under formation of 6-(2-formyl-4-hydroxy-5-hydroxymethyl-1-pyrrolyl)-l-norleucine or 6-(2-formyl-3-hydroxy-5-hydroxymethyl-1-pyrrolyl)-l-norleucine. This study shows that the so-called "advanced glycation end products" are no end products of the Maillard reaction, but may undergo further chemical degradation reactions.

Mechanistic insights into lipid extraction from wet microalgae using hydrophobic deep eutectic solvents under hydrothermal conditions

Hydrophobic deep eutectic solvents (HDESs) were first employed under hydrothermal conditions to form a two-phase system for instantaneous and efficient lipid extraction from wet microalgae, preventing lipid degradation and avoiding the use of toxic solvents. Ten HDESs were assessed for their efficiency and selectivity in lipid extraction. Among them, OCT-DEC, composed of octanoic acid and decanoic acid, achieved the highest extraction efficiency at 95.42 %, while also preventing the co-extraction of proteins and reducing sugars. Molecular dynamics simulations revealed that lipid extraction efficiency is primarily influenced by lipid-HDES interactions, which drive lipid diffusion, and the interfacial properties of the two-phase hydrothermal system, which resist lipid diffusion. The superior performance of OCT-DEC is attributed to its high hydrogen bond density and short bond lifetimes, which, combined with its structural stability, synergistically reduce resistance to lipid diffusion at the interface. Additionally, OCT-DEC significantly enhances the thermal stability of unsaturated fatty acids, such as C20:5, effectively preventing the degradation of high-value lipids and highlighting its potential for hydrothermal extraction of these valuable compounds.

Fatty acid composition, lipid profile and oxidative stability of meat of broiler chickens fed diet containing bird eye pepper of varying inclusion level and sieve size.

Nutritional modifications to improve meat quality is targeted by farmers. Bird eye pepper (BEP) contains bio-compounds of physiological significance. The potency of BEP of varying inclusion level and sieve size on meat quality [fatty acid (FA), lipid profile and oxidative stability] of broiler chickens was investigated. A total of 246 birds fed diet-containing BEP [inclusion level (0, 0.15 and 0.3%), sieve size (0.05 and 0.1mm)] were randomized to six treatments replicated 4 times in a 2 by 3 factorial layout. After feeding (31 days), forty-eight birds (two per replicate) were slaughtered and breast muscles harvested. Meat lipid profile and 2-thiobarbituric acid reactive substance (TBARs) were determined on day (d) 0, while TBARs was further assessed on d 3 and 5, but FA on d 10 of refrigeration storage. BEP diet (0.15%) increased (p < 0.05) total monounsaturated FA (MUFA), unsaturated FA (UFA) and n-3 FA, while 0.05mm BEP lowered (p < 0.05) meat index of thrombogenicity (TI) but increased meat hypocholesteromic: hypercholesteromic (HH) value. Dietary 0.15% (0.05mm) BEP yielded low (p < 0.05) SFA but high MUFA: SFA, UFA: SFA and NVI, while 0.15% (0.1mm) BEP diet resulted in high total MUFA and higher (p < 0.05) UFA, n-3 and n-3: n-6 FA. Control, 0.15% and 0.05mm BEP diets reduced (p < 0.05) meat cholesterol value. This study has shown that 0.15% (0.05mm) BEP diet had no deleterious effect on the growth of broiler chickens but improved the NVI, IA, TI, HH, TBARs and cholesterol of the meat - a significance to health-conscious consumers.

Characterizing and optimizing glutamate decarboxylase from Priestia flexa for efficient biosynthesis of γ-aminobutyric acid from l-glutamic acid powder

Gamma-aminobutyric acid (GABA) is widely applied in the food and pharmaceutical industries, and is experiencing a continually growing market demand. Nevertheless, the efficient and stable production of GABA confronts challenges, especially the instability of its core enzyme, glutamate decarboxylase (GAD). GAD exhibits high activity under acidic conditions but very poor stability. This limitation severely restricts its application in large-scale industrial production. In this study, we identified and characterized a GAD from Priestia flexa (PfGAD) with high activity. We further developed a variant with significantly enhanced acidic st ability. The specific activity of the variant achieved 139.8 U/mg, and its residual activity remained approximately 90 % after overnight incubation in pH 3.0 buffer. Moreover, we engineered a strain by overexpressing a transporter protein for GABA and l-glutamic acid, while deleting the pepD gene. The yield of GABA led to 251.8 g L−1, accompanied by a conversation rate of 97.8 %, meanwhile the cell growth maintained normal. Our approach successfully addresses the challenge of balancing cell growth and GABA accumulation. Our findings offer valuable insights into acid resistance modification of the enzyme, and optimizing GABA production through strain modification, holding significant potential for the industrial application of GABA.

Porous and B‐site Substituted Y2[Mn0.2Ru0.8]2O7 Pyrochlore for Boosting Acidic Water Oxidation Activity and Stability

Boosting the reaction stability without sacrificing the activity and cost is extremely important but full of challenging for the RuO2‐based oxygen evolution catalysts. Herein, porous and B‐site substituted Y2[Mn0.2Ru0.8]2O7 (p‐Y2[Mn0.2Ru0.8]2O7) pyrochlore toward oxygen evolution reaction is innovatively synthesized. The formed meso/macro‐porous structure can increase the specific surface area and corresponding active sites, meanwhile, Mn‐substitution can modulate the electronic structure, stabilize the morphology, and reduce the dosage of Ru species. Excitingly, the p‐Y2[Mn0.2Ru0.8]2O7 performs 50 h stable operation, significantly outperforming the commercial RuO2(CM) counterpart with less than 2 h life. Furthermore, the required overpotential to achieve 10 mA cm‐2 is only 266 mV, accompanied with favorable reaction kinetics and catalyst utilization.

Yeast cell biocarrier for the encapsulation of ascorbic acid: effect of plasmolysis process, suspension media and ascorbic acid levels on the physicochemical, morphological and bioactive properties of microcapsules.

Ascorbic acid is a water-soluble vitamin and shows weak stability against external factors such as heat, oxygen, light etc. Due to its lower stability, encapsulation is an effective process for the preservation of its activity. Although there are a wide variety of encapsulation methods, the technique of encapsulation with yeast cells has been followed with increasing interest in recent years. In this study, encapsulation possibilities of ascorbic acid by yeast cells were investigated. In this context, Saccharomycess cerevisiae yeast cells in plasmolyzed and non-plasmolyzed forms were used in two different suspension media (water and ethanol) and effect of ascorbic acid concentrations (10, 20 and 50 g per 10 g yeast) were studied. A total of 12 different yeast microcapsule samples were produced and some physicochemical, bioactive and structural characterizations were performed. The ascorbic acid level of yeast microcapsule samples was determined as 206.4-713.9 and 202.8-726.1 mg g-1 for plasmolyzed and non-plasmolyzed yeast cell types, respectively. ABTS radical scavenging activity increased from 27.23 to 233.04 μg TE g-1 by increased ascorbic acid levels. Ascorbic acid capsules were used in soft candy processing against free ascorbic acid and it was found that 47.9% ascorbic acid loss was detected for control sample at the 24-day storage while the ascorbic acid loss was approximately 25% for yeast microcapsules. It was concluded that yeast cells are capable of preserving ascorbic acid stability during storage and yeast cells can be used effectively and safely for the manufacturing of the ascorbic acid microcapsules. © 2024 Society of Chemical Industry.

Magnetic chitosan supported copper particles as a heterogeneous catalyst for benzaldehyde glycol acetal reaction

In this work, a series of magnetic chitosan (CS) supported-metal catalysts were successfully prepared for the acetalization of benzaldehyde (BzH) with ethylene glycol (EG). The structural properties of the catalysts were characterized by TEM, FT-IR, XRD, XPS, TGA-DTG, SEM-EDX and VSM. The results showed that Fe3O4-CS-Cu(20 %) catalyst possessed the best catalytic efficiency in all prepared catalysts due to its suitable acidity and excellent stability when they were utilized in the acetalization reaction to generate benzaldehyde glycol acetal. The response surface methodology based on Box-Behnken design was applied to optimize acetalization reaction conditions with the optimal yield of 96.26 % obtained via 3D surface diagram. The attractive feature of prepared catalysts was easy separation from solutions via an external magnetic field application. This work sheds light on the design of novel chitosan-supported metal catalysts which could be widely applied in acetalization industry.

High-density quaternized polymer ionic liquid/polybenzimidazole cross-linked membrane achieves excellent acid stability

High-temperature proton exchange membranes (HT-PEMs) were created by incorporating quaternate polymeric ionic liquids (PILs) with a triazine structure into polybenzimidazole (OPBI). The membranes that were developed demonstrate excellent proton transport and retention capabilities for phosphoric acid (PA). It was found that the best overall performance of the cross-linked membranes was achieved at the ideal ratio of 30 wt% PIL. The proton conductivity of OPBI-PIL-30 % membranes at 180 °C was 126.71 mS cm−1. The PA retention was 69.37 % after 240 h of testing at 80 °C and 40 % RH. The PA retention was 91.61 % at 160 °C, indicating its superior acid retention ability. The OPBI-PIL-30 % membrane was assembled into a single cell with a peak power density of 448.99 mW cm−2 at a current density of 1490 mA cm−2. These excellent performances suggest that cross-linked composite membranes containing bulky structures and quaternary ammonium groups are one of the potential materials for HT-PEMs.

B-174 Quantification of vitamin C in serum as a biomarker using the Laser Diode Thermal Desorption technique “LDTD”/Mass Spectrometry (Luxon)

Abstract Background Ascorbic acid (AA) or vitamin C, is a crucial substance that is involved in numerous physiological processes in living beings, including collagen production and antioxidant activity. When ascorbic acid is exposed to moisture, air, heat, light and oxygen, it oxidizes and turns into dehydroascorbic acid (DHAA). Our objective is to describe the sample preparation procedure and total quantification of AA and DHAA in human serum sample based on LDTD-MS/MS, and demonstrate its efficiency in quantification, combined with analysis selectivity and rapidity. Methods The Luxon is a sample introduction and ionization source that used a fiber-coupled laser diode to thermally desorb neutral molecules and charge them using a corona needle so they can be analyzed by mass spectrometry. Due to the instability of ascorbic acid, plasma samples were enriched and stabilized with an acidic solution. Sample preparation utilized a phosphate-containing buffer to minimize interferents and help volatize the analyte, followed by a precipitation step using acetonitrile to further clean the extract. Stable isotope-labeled internal standard (13C6 ascorbic acid) and homemade calibration curve and water quality controls were used for quantification. The analysis was performed using a Sciex 6500+ Triple Quad in APCI (Atmospheric Pressure Chemical Ionization) negative mode. Calibration curves ranging from 1 to 100 μg/mL and QCs were prepared in ascorbic acid-depleted serum (kept at room temperature/exposed to light for 4 days). The peak area against the internal standard (IS) ratio was used to normalize the signal. The calibration curves were plotted using the peak area ratio and the nominal concentration of standards. The following parameters were assessed for quantitative analysis: linearity, precision, accuracy, carryover and parallelism. A linear regression model with 1/X2 weighting was used to obtain the calibration curve equation and determine the correlation coefficient (r2). Parallelism was assessed by comparing the correlation coefficient of calibration curves prepared in water to six curves prepared with biological matrixes. Intra and inter assay precision and accuracy were determined by measuring QC samples ranging from low to high concentration in five replicates for 3 consecutive days. Results Calibration curves (n=3) showed excellent linearity. The calibration curve resulted in a linear response throughout the concentration range, the correlation coefficient was 0.99. For each quality control concentrations CVs were &amp;lt;10% complying with desirable specifications for imprecision and accuracy. Intra-assay CVs were 3.0-8.89% and inter-assay CVs were 7.64-9.79% for precision which reflects the agreement between repeated measurements. The results for accuracy showed similar results, intra-assay CVs were 3.83-9.20% and inter-assay CVs were 5.0-9.7%. Conclusions The new LDTD-MS/MS method described here has been validated as an effective technique to reliably and rapidly quantify ascorbic acid. Simple sample preparation, rapid acid stabilization combined with high yield allow analysis without degradation responses.

CO2(OH)2CO3 and Fe doped Co2(OH)2CO3 prepared as efficient and stable catalysts for activation of PMS: Two systems comparison and key role of high-valent metal-oxo species in mechanism revealing

High-valent metal-oxo species [M(IV) = O] exhibited high selectivity and chemical efficiency in advanced oxidation processes for removing organic pollutants, making their manipulation essential in catalytic systems. However, the low and unsustainable efficiency of generating M(IV) = O posed significant challenges. In this research, Co2(OH)2CO3 were successfully prepared via a one-pot hydrothermal method to efficiently activate peroxymonosulfate (PMS) with high-valent cobalt-oxo species [Co (IV) = O] as the primary active oxidation species. Building upon this foundation, COC was modified through variations in metal types and elemental ratios, in which magnetically enriched FexCo2-x(OH)2CO3 was synthesized by gradient Fe doping with higher catalytic efficiency and stability. The insertion of Fe resulted in the lengthening of the Co-O bond and improved the valence distribution of cobalt on the COC surface. Besides, it enabled part of the electrons to be transferred from the Fe active center to the Co active center, breaking the limitation of the traditional two-electron transfer and realizing the stable generation of more high-valent metals. Both reaction systems achieved efficient degradation of sulfadimethoxine (SDM) within 30 min and were able to completely degrade SDM within 30 min even after three cycles. FexCo2-x(OH)2CO3 maintained excellent catalytic performance even after 30 days of exposure to air. In both systems, high-valence metals played a dominant role, while the contributions of hydroxyl radicals and sulfate radicals were negligible. Overall, the two groups of developed catalysts both showed remarkable stability and pollutant removal performance in anions, humic acid, Different antibiotics and real water systems, which provided a new perspective on antibiotic removal.

Water-Soluble Vitamins Stability by Robust Liquid Chromatography-Mass Spectrometry

Introduction: The measurement of water-soluble vitamins is essential to diagnose and monitor various vitamin deficiencies. Establishing stability limits for these vitamins is crucial to ensure accurate laboratory testing. This study aimed to assess the stability of commonly measured water-soluble vitamins under different storage conditions to improve the accuracy of water-soluble vitamins measurement. Methods: The stability of thiamine, riboflavin, nicotinamide, pantothenic acid, pyridoxic acid and pyridoxal, biotin, 5-methyltetrahydrofolic acid (5-MTHF), and ascorbic acid was measured using liquid chromatography-tandem mass spectrometry. We investigated some pre-analytical factors: the effect of different storage temperatures and times variation between serum and plasma samples, and the impact of ice bath on the sample before centrifugation. We evaluated stability based on differences from the baseline. Results: Thiamine, pyridoxal, and ascorbic acid in serum exhibited instability at room temperature and 2–8°C. Riboflavin and 5-MTHF in serum were only stable for up to 48 and 72 h at 2–8°C. However, when stored at −20°C, all water-soluble vitamins remained stable for up to 72 h, whereas at −80°C, stability was maintained for up to 7 days. All vitamins in whole blood, except nicotinamide, were stable for up to 2–4 h when stored in an ice bath. Conclusions: Water-soluble vitamins, such as thiamine, riboflavin, pyridoxal, and ascorbic acid, are unstable at room temperature and 2–8°C. All vitamins were stable for up to 7 days and stored at −80°C. The ice bath improved the stability of whole blood samples before centrifugation. Thus, laboratories should ensure appropriate storage conditions to maintain pre-analytical quality for vitamin measurements.

Evaluation of the Chemical Structure and Thermal Properties of Polyethylene Glycol (PEG)-Doped Polylactic Acid (PLA)/Multiwalled Carbon Nanotube (MWCNT) Composites

This study aimed to investigate the chemical structure, thermal properties, and stability of polylactic acid (PLA) composites blended with multi-walled carbon nanotubes (MWCNTs) and polyethylene glycol (PEG). The composites were fabricated using a masterbatch blending method with two different molecular weights (Mw) of PEG. The masterbatch was initially prepared using solvent casting with chloroform as the solvent, followed by melt blending using an extruder. ATR-FTIR spectroscopy identified strong hydrogen bonds between the C=O groups of PLA and the –OH groups of PEG, as evidenced by the peak at 1748 cm¹. Differential Scanning Calorimetry (DSC) revealed that incorporating 14 wt% of PEG 10,000 into PLA/MWCNT composite significantly enhances the melting enthalpy (∆Hm) from 18.3 J/g to 24.6 J/g and the degree of crystallinity from 2% to 17.3%. The glass transition temperature (Tg) decreased with the addition of PEG, indicating increased chain mobility, while the melting temperature (Tm) remained relatively constant around 158 oC regardless of the PEG Mw. Despite the plasticizing effect of PEG, the thermal stability of the composites was maintained across different PEG Mw. Scanning Electron Microscope (SEM) images showed that MWCNTs were well dispersed within the blend, facilitated by ultrasonic stirring during preparation.

Thin-film composite nanofiltration membrane based on polysulfonamide for extremely acidic conditions

Increasing the acid stability and selectivity of nanofiltration (NF) membranes, which are used to treat acidic industrial effluents, is highly beneficial. A series of acid-stable NF membranes featuring polysulfonamide (PSA) separation layers were prepared through interfacial polymerization of branched polyethyleneimine (PEI), polyethylenepolyamine (PPA), and 1,3-benzenedisulfonyl chloride (BDSC) on a porous polyethersulfone (PES) substrate. The optimization of the membrane filtration performance involved analyzing the monomer content in both the aqueous and organic phases and adjusting the PEI-to-PPA ratio, thereby preparing ultrathin PSA layers. The influence of the PSA morphology and structure on the membrane filtration performance was examined. The most effectively optimized sample demonstrated a MgSO4 rejection rate of 95.4 ± 0.4 % and a water flux of 55.4 ± 1 L m–2h−1 at a pressure of 2.0 MPa. The acid stability of the membrane was assessed by examining the permeation, separation, and physicochemical properties before and after undergoing static acid-soaking tests. Following a 5-month exposure to 20 % (w/v) HCl or 20 % (w/v) H2SO4 aqueous solution, the optimal membrane maintained a MgSO4 rejection of 92.6 % at neutral pH, with a permeation flux of 68.2 L m–2h−1 under 2.0 MPa. Owing to their excellent selectivity, enhanced acid stability, structural controllability, and ease of functionalization, these PSA-NF membranes are promising for use in industries such as mining, semiconductor, and electroplating.

Evaluation of the antibacterial activity of selenium nanoparticles and those conjugated with lysozyme against Bacillus cereus spiked in pasteurized skim milk

Selenium nanoparticles (SeNPs) and SeNPs conjugated with lysozyme (SeNPs-lysozyme) were synthesized via sodium selenite reduction with ascorbic acid and polysorbate-80 stabilization. These were physiochemically characterized to impart antibacterial properties. X-ray diffraction analysis (XRD) revealed that both formulations had hexagonal crystalline structures. Fourier transform infrared (FT-IR) confirmed the successful conjugation of lysozyme to SeNPs through the emergence of amine peaks at 1542 cm−1. Dynamic light scattering (DLS) showed lysozyme conjugation increased nanoparticle size from 76.6 to 92.4 nm and charge from − 12.6 to + 17.6 mV. Transmission electron microscopy (TEM) images confirmed that spherical morphologies and size increased from 73–79 nm for SeNPs to 84–98 nm for SeNPs-lysozyme after lysozyme capping. Both formulations exhibited identical minimum inhibitory concentrations (MIC) of 125 μg/mL. However, lysozyme conjugation reduced SeNPs cytotoxicity by 2.4-fold based on IC50 values from an MTT (Thiazolyl Blue Tetrazolium Bromide) assay. When tested in phosphate-buffered saline (PBS), SeNPs and SeNPs-lysozyme fully inhibited Bacillus cereus (B. cereus) proliferation up to 6 log10 CFU/mL inoculums over 24 h of incubation. However, at (7 log10 CFU/mL) inoculum, only partial inhibition occurred, with (2.5 ± 0.3 log10 CFU/mL) growth still detected for SeNPs and (2.2 ± 0.2 log10 CFU/mL) for SeNPs-lysozyme. At all inoculum levels (5, 6, and 7) log10 CFU/mL, B. cereus grew a lot in milk (more than 8 log10 CFU/mL). This was probably because SeNPs or SeNPs-lysozyme tend to aggregate around milk components, making them less effective.

Dry-ageing impacts on meat quality, oxidative stability, and release of free amino acids in striploins from dairy crossbred yearling and 2-year-old steers

This study determined the impacts of dry-ageing on meat quality, oxidative stability, and release of free amino acids (FAAs) in striploins from dairy-crossbred yearlings and 2-year-old steers (n = 12 each group) over 21 days of in-bag dry-ageing. Dry-ageing increased weight losses, with higher % drying rates in yearling meat during dry-ageing, likely due to the smaller loin size and lower intramuscular fat content (P < 0.05). Yearling meat showed greater (P < 0.05) decreases in moisture content, but both meats reached similar moisture levels by day 21. pH values increased with dry-ageing with variations at different ageing times. Dry-ageing reduced a*, b*, and chroma while increasing L* and hue angles on day 21 (P < 0.05), likely due to dehydration and lipid oxidation (higher TBARS, P < 0.05) after 14 days, especially in yearling meat. The decreased levels (P < 0.05) of some monounsaturated fatty acids and conjugated linoleic acid cis-9, trans-11 were likely linked with lipid oxidation. Total levels of FAAs and essential amino acids increased significantly, especially within the first 7 days, with distinct patterns between the two meats. Dry-aged yearling meat contained more FAAs associated with sweat taste (e.g., glutamine and glycine) and fewer FAAs associated with bitter taste (e.g., phenylalanine and tyrosine). Carnosine levels varied and significantly increased after 21 days. Dry-ageing demonstrated distinct effects on dehydration, lipid oxidation, and release of FAAs in meat from yearlings compared with 2-year-old steers, which can be tailored to develop high-quality beef products with unique flavours.

IR spectra simulations by anharmonic DFT and CDFT-saturated and unsaturated fatty acids of Siberian sturgeon (Acipenser baerii Brandt,1869)

The Siberian sturgeon is one of the most remarkable species in the field of aquatic biology which also has ecological importance, commercial significance, and nutritional characteristics. The purpose of this study is to determine the fatty acid content of different organs of Siberian sturgeon through both theoretical and experimental techniques to compare oxidative stability of the samples in terms of fatty acid profile. For this purpose, the fatty acid content of flesh, brain, caviar and liver of sturgeon was determined by gas chromatography and the middle infrared spectra of tissues were collected by an infrared spectrofotometer. The fatty acid content of samples was also computed by anharmonic DFT and CDFT calculations using IR spectra. Oleic acid was the most abundant fatty acid in all tissues. All tissues accumulated by docosahexanoic, eicosapentanoic and linolenic acids. The PCA model was able to classified the tissues with respect to fatty acid contents. Comprehensive anharmonic DFT calculations were performed to better understand the fatty acid of samples at the atomistic level and to predict the spectra of more complex food samples with varying fatty acid compositions. Oxidative stabilities of fatty acids were also investigated through Conceptual DFT based computations. Maximum Hardness and Minimum Electrophilicity Principles accurately predicted saturated and unsaturated fatty acids of sturgeon as the experimental data revealed.

Naturally Occurring Plant-Based Anticancerous Candidates as Potential ERK2 Inhibitors: In-Silico Database Mining and Molecular Dynamics Simulations.

The evolutionarily conserved extracellular signal-regulated kinase 2 (ERK2) is involved in regulating cellular signaling in both normal and pathological conditions. ERK2 expression is critical for human development, while hyperactivation is a major factor in tumor progression. Up to now, there have been no approved inhibitors that target ERK2, and as such, here we report on screening of a naturally occurring plant-based anticancerous compound-activity-target (NPACT) database for prospective ERK2 inhibitors. More than 1,500 phytochemicals were screened using in-silico molecular docking and molecular dynamics (MD) approaches. NPACT compounds with a docking score lower than a co-crystallized LHZ inhibitor (calc. -10.5 kcal/mol) were subjected to MD simulations. Binding energies (ΔGbinding) of inhibitor-ERK2 complexes over the MD course were estimated using an MM-GBSA approach. Based on MM-GBSA//100 ns MD simulations, the steroid zhankuic acid C (NPACT01034) demonstrated greater binding affinity against ERK2 protein than LHZ, with ΔGbinding values of -50.0 and -47.7 kcal/mol, respectively. Structural and energetical analyses throughout the MD course demonstrated stabilization of zhankuic acid C complexed with ERK2 protein. The anticipated ADMET properties of zhankuic acid C indicated minimal toxicity. Moreover, in-silico evaluation of fourteen ERK2 inhibitors in clinical trials demonstrated the higher binding affinity of zhankuic acid C towards ERK2 protein.

Study on the reaction selectivity and hazard of m-xylene nitration catalyzed by SO3H-functionalized ionic liquids with different anions: Experimental and theoretical approaches

Five imidazole based SO3H-functionalized ionic liquids (SFILs) with different anions were selected as catalysts to achieve efficient m-xylene nitration. The acidity and thermal stability of the ILs were characterized by UV–vis and thermogravimetry. The reaction selectivity of the m-xylene nitration catalyzed by five ILs was compared. [MIMBs]HSO4 had the best catalytic activity with the maximum yield of 98.1 %. The effect of ILs on the exothermic behavior of m-xylene nitration was explored by reaction calorimeter. The reaction enthalpy (ΔH) and adiabatic temperature rise (ΔTad) were calculated to evaluate process hazards. The reaction order for the decomposition of different nitration products under adiabatic conditions was essentially close to 1. The process risk level for m-xylene nitration with the introduction of selected ILs was essentially downgraded from conditionally acceptable to acceptable, and the criticality was reduced from class 3 to 1. Furthermore, the acidic active sites of the ILs were predicted by the electrostatic potential. The solubility of m-xylene in the IL was investigated through the calculation of interaction energy. The roles of ILs as solvents and catalysts in nitration were resolved by density functional theory calculations. These findings could contribute to the understanding of the effect of ILs in modulating the process hazards and improving the selectivity of m-xylene nitration, and provide theoretical guidance for elucidating the catalytic mechanism of ILs in nitration.

Advanced chitosan-based composites for sustainable removal of Congo red from textile wastewater

The non-biodegradable Congo red (CR) dye which is widely used in textile industries has poses carcinogenic risks due to its complex reactions that may generate benzidine. Effective treatment of industrial effluent containing CR dye is imperative. This study assessed chitosan (Cs) and chitosan/fly ash (Cs/Fa) composites for biosorbing CR dye from synthetic textile wastewater. Fly ash varied in the range of (1:0.25–1:1) with chitosan to assess adsorption performance. Characterization techniques included FTIR, SEM, EDX, BET, and zeta potential analyses. Response surface methodology guided the determination of optimal variables. The study examined Cs and Cs/Fa dosage (A), time (B), and initial dye concentration (C) effects on CR removal. Incorporating fly ash substantially cut adsorption costs by 50% while enhancing dye removal up to 85% at pH 6. Improved acidic stability of chitosan (Cs/Fa 1:0.75) was notable. Chitosan (Cs) exhibited a high Congo red removal efficiency of 98% while the chitosan/fly ash (Cs/Fa) composites showed a substantial removal efficiency of 94%. Optimal conditions were 2 g L−1 of adsorbents, initial CR concentration of 40 mg L−1 for 120 min. Freundlich isotherm model best described adsorption behavior. Pseudo-second-order kinetics correlated significantly (R2 = 0.999). This study showed the potential of Cs and Cs/Fa bio-composites for effective textile wastewater treatment.

MMFA-DTA: Multimodal Feature Attention Fusion Network for Drug-Target Affinity Prediction for Drug Repurposing Against SARS-CoV-2.

The continuous emergence of novel infectious diseases poses a significant threat to global public health security, necessitating the development of small-molecule inhibitors that directly target pathogens. The RNA-dependent RNA polymerase (RdRp) and main protease (Mpro) of SARS-CoV-2 have been validated as potential key antiviral drug targets for the treatment of COVID-19. However, the conventional new drug R&D cycle takes 10-15 years, failing to meet the urgent needs during epidemics. Here, we propose a general multimodal deep learning framework for drug repurposing, MMFA-DTA, to enable rapid virtual screening of known drugs and significantly improve discovery efficiency. By extracting graph topological and sequence features from both small molecules and proteins, we design attention mechanisms to achieve dynamic fusion across modalities. Results demonstrate the superior performance of MMFA-DTA in drug-target affinity prediction over several state-of-the-art baseline methods on Davis and KIBA data sets, validating the benefits of heterogeneous information integration for representation learning and interaction modeling. Further fine-tuning on COVID-19-relevant bioactivity data enhances model predictions for critical SARS-CoV-2 enzymes. Case studies screening the FDA-approved drug library successfully identify etacrynic acid as the potential lead compound against both RdRp and Mpro. Molecular dynamics simulations further confirm the stability and binding affinity of etacrynic acid to these targets. This study proves the great potential and advantages of deep learning and drug repurposing strategies in supporting antiviral drug discovery. The proposed general and rapid response computational framework holds significance for preparedness against future public health events.