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Various techniques are available to illuminate geometric structures of molecular ions in gas phase, such as Förster Resonance Energy Transfer (FRET) informing on distances between two dyes covalently attached to a molecule. Typically, cationic rhodamines, which absorb and emit visible light, are used for labeling. Extensive work has revealed that the transition energy of a rhodamine is intricately linked to its nearby microenvironment, with nearby charges causing Stark‐shifted emission. This occurs because the inter‐dye Coulomb interaction is weaker in the excited state (S1) than in the ground state (S0) due to the increase in polarizability upon excitation. Therefore, absorption and emission spectra, along with FRET efficiencies, provide insights into structural motifs. At room temperature, multiple conformers often co‐exist, leading to overlapping absorption bands among different conformers and broad spectra. To study specific conformers, it is necessary to isolate them, for example, using ion‐mobility spectrometry. Another approach is to reduce temperature, which results in spectral narrowing and distinct absorption bands, allowing for the selection of specific conformers through selective excitation. Here, we describe the instrumentation used for cryogenically cold FRET experiments and discuss recent results for small model systems, as well as future directions for a technique still in its infancy. [ABSTRACT FROM AUTHOR]

Background: Microbial prodigiosin pigment has been proposed as a promising biomolecule having an antibacterial, immunosuppressive, antimalarial, antineoplastic, and anticancer activities. The good outcome originates from getting natural pigment, which has many medical applications. Results: In this investigation, prodigiosin (PG) was extracted, characterized by UV-visible spectroscopy, thin-layer chromatography, mass spectroscopy, Fourier-transform infrared spectroscopy, and tested in various medical applications as an antibacterial, antioxidant, antibiofilm, anticancer, and wound healing agent at different concentrations. Antibacterial activity of PG pigment was shown against both Gram-positive and Gram-negative bacterial strains. Enterococcus faecalis was the most severely impacted, with minimum inhibitory value of 3.9 µg/mL. The formed biofilm by Pseudomonas aeruginosa was suppressed by 58–2.50% at prodigiosin doses ranging from 1000 to 31.25 µg/mL, respectively. The half-maximal inhibitory concentration (IC50) of 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid (ABTS) free radical was 74.18 ± 23.77 µg/mL. At 100 µg/mL concentration, OK482790 prodigiosin had no harmful effect on normal skin cells and exhibited mild wound healing properties. Additionally, molecular docking simulations confirmed the prodigiosin's interactions with target proteins, including epidermal growth factor receptor tyrosine kinase (EGFR-TK, PDB ID: 1M17), peptide deformylase from E. faecalis (PDB ID: 2OS1), acidic fibroblast growth factor (FGF-1, PDB ID: 3K1X), PA14_16140 protein from P. aeruginosa (PDB ID: 8Q8O), and human peroxiredoxin 5 (PDB ID: 1HD2) for explaining the anticancer, antibacterial, wound healing, antibiofilm, and antioxidant activities, respectively. Prodigiosin had favorable binding affinities and putative modes of action across various therapeutic domains. Conclusion: This study pioneers the use of prodigiosin as a natural alternative to synthetic medicine since it fights germs, heals wounds, is antioxidant, and reduces biofilm formation. Clinical trial number: Not applicable. [ABSTRACT FROM AUTHOR]

The physical mechanism of self-organization of a multilayer nanolaminated coating based upon non-equilibrium (TiAlCrSiY)N/(TiAlCr)N nitride on a cutting tool during high-speed (600 m/min.) dry cutting of N13 steel is established. Using a set of modern surface analysis methods coating degradation and tribo-oxidation are studied within the running-in and steady stages of wear. It is shown that during cutting, amorphous-nanocrystalline films of oxides similar to Cr2O3, TiO2, Al2O3 (sapphire) and Al2O3 · 2 (SiO2) (mullite) are formed within a wear crater. Using computer calculations by a finite element method, heat transfer is considered in the cutting zone during formation of protective tribo-oxides. It is found that among all tribo-oxides, mullite has the best thermal barrier properties. Oxidation is the main adaptation mechanism of a cutting tool under extreme mechanical and thermal shock during high-speed cutting. The topography of chip contact surface is studied at various cutting stages, which makes it possible to establish a change in plastic deformation mechanisms of treated metal and friction cutting modes. Quantum chemical calculations of the electron structure of mullite show the highest degree of its electron polarization and explain the radical drop in friction coefficient during film formation upon a wear surface. In this case, mullite acts as a solid lubricant. [ABSTRACT FROM AUTHOR]

Abstract Background Microbial prodigiosin pigment has been proposed as a promising biomolecule having an antibacterial, immunosuppressive, antimalarial, antineoplastic, and anticancer activities. The good outcome originates from getting natural pigment, which has many medical applications. Results In this investigation, prodigiosin (PG) was extracted, characterized by UV-visible spectroscopy, thin-layer chromatography, mass spectroscopy, Fourier-transform infrared spectroscopy, and tested in various medical applications as an antibacterial, antioxidant, antibiofilm, anticancer, and wound healing agent at different concentrations. Antibacterial activity of PG pigment was shown against both Gram-positive and Gram-negative bacterial strains. Enterococcus faecalis was the most severely impacted, with minimum inhibitory value of 3.9 µg/mL. The formed biofilm by Pseudomonas aeruginosa was suppressed by 58–2.50% at prodigiosin doses ranging from 1000 to 31.25 µg/mL, respectively. The half-maximal inhibitory concentration (IC50) of 2,2’-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid (ABTS) free radical was 74.18 ± 23.77 µg/mL. At 100 µg/mL concentration, OK482790 prodigiosin had no harmful effect on normal skin cells and exhibited mild wound healing properties. Additionally, molecular docking simulations confirmed the prodigiosin’s interactions with target proteins, including epidermal growth factor receptor tyrosine kinase (EGFR-TK, PDB ID: 1M17), peptide deformylase from E. faecalis (PDB ID: 2OS1), acidic fibroblast growth factor (FGF-1, PDB ID: 3K1X), PA14_16140 protein from P. aeruginosa (PDB ID: 8Q8O), and human peroxiredoxin 5 (PDB ID: 1HD2) for explaining the anticancer, antibacterial, wound healing, antibiofilm, and antioxidant activities, respectively. Prodigiosin had favorable binding affinities and putative modes of action across various therapeutic domains. Conclusion This study pioneers the use of prodigiosin as a natural alternative to synthetic medicine since it fights germs, heals wounds, is antioxidant, and reduces biofilm formation. Clinical trial number Not applicable.

The present invention is related to the synthetic preparation of 2-chloromethyl-3,5 Dimethyl-4-methoxy pyridine hydrochloride by using a greener chemistry approach and process optimization. The method consists of three steps. The first step is the methoxylation of 3,5- Dimethyl-4-nitropyridine-1-oxide by using sodium hydroxide and methanol to obtain 3,5 Dimethyl-4-methoxypyridine-1-oxide. The second step is methylation followed by hydroxylation of 3,5 Dimethyl-4-methoxypyridine-1-oxide by using dimethyl sulfate, Ammonium persulphate, hydrogen peroxide, and water to obtain 2-hydroxymethyl -3,5-dimethyl -4-methoxy pyridine. The third step is chlorination of 2- hydroxymethyl-3,5-dimethyl- 4-methoxy pyridine to obtain 2-chloromethyl-3,5-dimethyl-4-methoxy pyridine hydrochloride. The synthesis method of the 2-chloromethyl-3,5-dimethyl-4-methoxy pyridine hydrochloride was carried out without isolation of the first and second steps. It improves productivity and reduces the use of solvents. Mass spectra, Nuclear Magnetic Resonance, and C, H, N, and O elemental analysis characterized 2-chloromethyl-3,5- dimethyl-4-methoxy pyridine hydrochloride product. [ABSTRACT FROM AUTHOR]

Mexiletine Hydrochloride is an antiarrhythmic drug used to treat acute and chronic ventricular arrhythmias. Significant degradation of unknown impurity was observed while evaluating the impurity profile of the Mexiletine Hydrochloride stability studies. The levels of the unknown impurity are more than the regulatory identification/qualification threshold level (0.08%). Mexiletine was forcefully subjected to various stress conditions, such as acidic, basic, oxidation, photolysis, and thermal. Among these stress conditions, we identified an unknown degradation impurity in the thermal stress (105°C for 15 days) of Mexiletine, the same as that of an unknown impurity observed in the stability studies. The present research reports the isolation of unknown impurity in thermal stress by preparative HPLC and the characterization of isolated unknown degradation impurity using LC-MS, FT-IR, and NMR techniques. The spectral data elucidated the structure of the degradation product, and it was identified as "(E)-2-(((1-(2,6-dimethylphenoxy)propan-2-yl)imino)methyl)-6-methylphenol". A stability-indicating HPLC method was developed and validated to determine and quantify the degradation product in Mexiletine Hydrochloride. The levels of the unknown degradation product reduced to below the limit of detection (<0.007%) from 0.10% after applying its relative response factor "16.5" and complying with the regulatory threshold limits. It helps to extend the shelf life of Mexiletine. [ABSTRACT FROM AUTHOR]

Copyright of Oilfield Chemistry is the property of Sichuan University, Oilfield Chemistry Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

A growing environmental concern revolves around the widespread use of medicines, particularly antibiotics, which adversely impact water quality and various life forms. The unregulated production and utilization of antibiotics not only affect non-targeted organisms but also exert significant evolutionary pressures, leading to the rapid development of antimicrobial resistance (AMR) in bacterial communities. To address this issue, global studies have been conducted to assess the prevalence and quantities of antibiotics in various environmental components including freshwater, ocean, local sewage, and fish. These studies aim to establish effective analytical methods for identifying and measuring antibiotic residues in environmental matrices that might enable authorities to establish norms for the containment and disposal of antibiotics. This article offers a comprehensive overview of methods used to extract antibiotics from environmental matrices exploring purification techniques such as liquid–liquid extraction, solid-phase extraction, green extraction techniques, and concentration methods like lyophilization and rotary evaporation. It further highlights qualitative and quantitative analysis methods, high-performance liquid chromatography, ultra-high-performance liquid chromatography, and liquid chromatography-tandem along with analytical methods such as UV–Vis and tandem mass spectrometry for detecting and measuring antibiotics. Urgency is underscored for proactive strategies to curb antibiotic contamination, safeguarding the integrity of aquatic ecosystems and public health on a global scale. [ABSTRACT FROM AUTHOR]

New probe naphthalen-2-yl-N′-(2-hydroxybenzoyl)benzohydrazonate (NHBH) chemosensor has been prepared and characterized by IR, 1H NMR, 13C NMR and Mass Spectroscopic techniques. The probe (NHBH) was subjected to study its cation sensing ability with twelve different metal chloride salt (Al3+, Ca2+, Co2+, Cr3+, Fe3+, Cu2+, Mn2+, Ni2+, Zn2+, Hg2+, K+ and Na+) in 1:4 methanol water medium by using absorption and emission titration experiments. The results showed that the probe detected Fe3+ and Na ​+ ​ions by showing absorption enhancement and fluorescence emission quenching. Further, NHBH exhibited good selectivity for Fe3+ and Na ​+ ​ions in the presence of mostother metal ions. Job's plot analysis authenticated the 1:1 binding nature of NHBH with Fe3+ and Na ​+ ​ions. Further, DFT studies validated the formation of probe (NHBH), fluorophore-quencher (Fe-NHBH) complex formation.

Abstract Upon implanting tissue-engineered heart valves (TEHVs), blood-derived macrophages are believed to orchestrate the remodeling process. They initiate the immune response and mediate the remodeling of the TEHV, essential for the valve’s functionality. The exact role of another macrophage type, the tissue-resident macrophages (TRMs), has not been yet elucidated even though they maintain the homeostasis of native tissues. Here, we characterized the response of hTRM-like cells in contact with a human tissue engineered matrix (hTEM). HTEMs comprised intracellular peptides with potentially immunogenic properties in their ECM proteome. Human iPSC-derived macrophages (iMφs) could represent hTRM-like cells in vitro and circumvent the scarcity of human donor material. iMφs were derived and after stimulation they demonstrated polarization towards non-/inflammatory states. Next, they responded with increased IL-6/IL-1β secretion in separate 3/7-day cultures with longer production-time-hTEMs. We demonstrated that iMφs are a potential model for TRM-like cells for the assessment of hTEM immunocompatibility. They adopt distinct pro- and anti-inflammatory phenotypes, and both IL-6 and IL-1β secretion depends on hTEM composition. IL-6 provided the highest sensitivity to measure iMφs pro-inflammatory response. This platform could facilitate the in vitro immunocompatibility assessment of hTEMs and thereby showcase a potential way to achieve safer clinical translation of TEHVs.

Due to their superb conductivity, conductive polymers (CPs) have a lot of promising applications in analytical chemistry. This review briefly discussed the types, properties, and preparation methods of CPs as well as excellent achievements in the analytical application, including spectroscopy, separation, and mass spectroscopy. Most of this work focuses on polypyrrole (PPy), polyaniline (PANI), polythiophene (PTH), and poly(-phenylenevinylene) (PPV) and their composites/hybrids. This work gives a perspective for the researchers who would be a useful guideline for designing new CP composites for analytical application in the future. [ABSTRACT FROM AUTHOR]

Background: Polymorphism rs1049434 characterizes the nonsynonymous exchange of adenosine (A) by thymidine (T) in the gene for monocarboxylate transporter 1 (MCT1). We tested whether T-allele carriers of rs1049434 demonstrate increased accumulation of markers of metabolic strain. Methods: Physically active, healthy, young male subjects (n = 22) conducted a power-matched one-legged cycling exercise to exhaustion. Metabolic substrates in capillary blood, selected metabolic compounds, and indices for the slow oxidative phenotype of vastus lateralis muscle were quantified in samples collected before and after exercise. The genotypes of the rs1049434 polymorphism were determined with polymerase chain reactions. Results: One-legged exercise affected the concentration of muscle metabolites entering the tricarboxylic acid cycle, such as acetyl-co-enzyme A (+448%) and acetyl-L-carnitine (+548%), muscle glycogen (−59%), and adenosine monophosphate (−39%), 30 min post-exercise. Exercise-related variability in the muscular concentration of glycogen, long-chain acyl co-enzyme As and a triglyceride, nicotinamide adenine dinucleotide (NADH), and adenosine monophosphate (AMP) interacted with rs1049434. T-allele carriers demonstrated a 39% lesser reduction in glycogen after exercise than non-carriers when NADH increased only in the non-carriers. Muscle lactate concentration was 150% higher, blood triacyl-glyceride concentration was 53% lower, and slow fiber percentage was 20% lower in T-allele carriers. Discussion: The observations suggest a higher anaerobic glycolytic strain during exhaustive exercise and a lowered lipid handling in T-allele non-carriers. [ABSTRACT FROM AUTHOR]

Lithium-oxygen (Li-O2) batteries have attracted considerable attention as prospective next-generation energy storage devices because of their highest theoretical energy density among all rechargeable batteries. Although fundamental researches focusing on the properties of the solid-state discharge products have been conducted to elucidate the factors that contribute to large charge overvoltages, many questions remain unanswered. In particular, due to the main discharge product being a peroxide, which cannot remain stable in the atmosphere, its formation process, properties, and the relationship between the surface structure and its reactivity are not fully understood. The present article aims to introduce the latest understanding of the reductive growth and oxidative decomposition processes of discharge products, particularly from a surface science perspective. [ABSTRACT FROM AUTHOR]

The genus Aeromonas includes well-known pathogenic species for fishes and humans that are widely distributed in the aquatic environment and foods. Nowadays, one of the main issues related to wild Aeromonas isolates is their identification at the species level, which is challenging using classical microbiological and biomolecular methods. This study aims to test MALDI-TOF MS technology in the identification of Aeromonas strains isolated from n. 60 retail sushi and sashimi boxes using an implemented version of the SARAMIS software V4.12. A total of 43 certified Aeromonas strains were used to implement the SARAMIS database by importing the spectra obtained from their identification. The original SARAMIS version (V4.12) failed to recognize 62.79% of the certified strains, while the herein-implemented version (V4.12plus) allowed the identification of all the certified strains at least to the genus level with a match of no less than 85%. Regarding the sushi and sashimi samples, Aeromonas spp. was detected in n. 18 (30%) boxes. A total of 127 colonies were identified at the species level, with A. salmonicida detected as the most prevalent species, followed by A. bestiarum and A. caviae. Based on the results of the present study, we could speculate that MALDI-TOF technology could be a useful tool both for the food industry to monitor product contamination and for clinical purposes to make diagnoses effectively and quickly. [ABSTRACT FROM AUTHOR]

Upon implanting tissue-engineered heart valves (TEHVs), blood-derived macrophages are believed to orchestrate the remodeling process. They initiate the immune response and mediate the remodeling of the TEHV, essential for the valve’s functionality. The exact role of another macrophage type, the tissue-resident macrophages (TRMs), has not been yet elucidated even though they maintain the homeostasis of native tissues. Here, we characterized the response of hTRM-like cells in contact with a human tissue engineered matrix (hTEM). HTEMs comprised intracellular peptides with potentially immunogenic properties in their ECM proteome. Human iPSC-derived macrophages (iMφs) could represent hTRM-like cells in vitro and circumvent the scarcity of human donor material. iMφs were derived and after stimulation they demonstrated polarization towards non-/inflammatory states. Next, they responded with increased IL-6/IL-1β secretion in separate 3/7-day cultures with longer production-time-hTEMs. We demonstrated that iMφs are a potential model for TRM-like cells for the assessment of hTEM immunocompatibility. They adopt distinct pro- and anti-inflammatory phenotypes, and both IL-6 and IL-1β secretion depends on hTEM composition. IL-6 provided the highest sensitivity to measure iMφs pro-inflammatory response. This platform could facilitate the in vitro immunocompatibility assessment of hTEMs and thereby showcase a potential way to achieve safer clinical translation of TEHVs. [ABSTRACT FROM AUTHOR]

The exponential increasement and the attributes of medical data drive the requirement for secure medical data archiving. DNA data storage shows promise for storing sensitive and important data like medical records due to its high density and endurance. Nevertheless, current DNA data storage working scheme generally does not fully consider the data encryption, posing a risk of data corruption by routine DNA sequencing. Here, we designed a “multi-layer” encryption pipeline for medical data archiving. Initially, digital information was encrypted using Blowfish algorithm at information technology (IT) layer, followed by two-layer data encryption at the biotechnology (BT) layer. The first BT layer exploited the molecular weight of synthetic DNA or nucleoside to encrypt the key, while the second BT layer encrypted digital information within DNA sequences. Consequently, decryption involved layer-by-layer interpretation of data, including mass spectroscopy, sequencing, and Blowfish decryption, significantly enhancing data security. Utilizing mass spectroscopy to retrieve information allows for employment of both natural and unnatural nucleosides, as well as their synthetic oligonucleotides, for data storage, thereby considerably boosting scalability. Our work implies expanded flexibility of DNA-based data storage, highlighting the potential for leveraging various physical and chemical characteristics of DNA molecules to encode and access digital information.

Protein biomarkers represent specific biological activities and processes, so they have had a critical role in cancer diagnosis and medical care for more than 50 years. With the recent improvement in proteomics technologies, thousands of protein biomarker candidates have been developed for diverse disease states. Studies have used different types of samples for proteomics diagnosis. Samples were pretreated with appropriate techniques to increase the selectivity and sensitivity of the downstream analysis and purified to remove the contaminants. The purified samples were analyzed by several principal proteomics techniques to identify the specific protein. In this study, recent improvements in protein biomarker discovery, verification, and validation are investigated. Furthermore, the advantages, and disadvantages of conventional techniques, are discussed. Studies have used mass spectroscopy (MS) as a critical technique in the identification and quantification of candidate biomarkers. Nevertheless, after protein biomarker discovery, verification and validation have been required to reduce the false-positive rate where there have been higher number of samples. Multiple reaction monitoring (MRM), parallel reaction monitoring (PRM), and selected reaction monitoring (SRM), in combination with stable isotope-labeled internal standards, have been examined as options for biomarker verification, and enzyme-linked immunosorbent assay (ELISA) for validation. [ABSTRACT FROM AUTHOR]

The release of toxic and hazardous effluents from petroleum refining companies seriously threatens the poisoning of water bodies. Thus, it is necessary to determine an accurate treatment process by understanding the nature of wastewater. This work uses Liquid Chromatography-Mass Spectroscopy (LCMS), including LC-Tandem MS (LCMS/MS), ion trap (IT), and quadrupole-time-of-flight (Q-TOF) to comprehend the composition of petroleum refinery effluent. Many polar metabolites available, even as a trace fraction, can be found using advanced LCMS with defined molecular structure, which may or may not be itemized in CAS. Based on the number of carbon atoms (C1-C48), chemical reactivity (saturated, unsaturated, and aromatics), and functional group (hydrocarbons containing oxygen only and other minerals along with oxygen), substances are identified. Using LCMS/MS, 170 organic components, 77.10% negative and 22.90% positive metabolites, are quantified. A range of carbon between C8 and C48 is identified as having 6.50% C8-C12, 30% C13-C17, and 63.50% C18-C48. Higher molecular mass hydrocarbons from C22-C48 are less soluble in water and are more positively polarized, while C8-C21 hydrocarbons are more soluble under negative polarity. The principal ingredient is documented as consisting primarily of aromatic chemicals (72.30%), the majority of which are found as harmful metabolites. Further, 83% of the hydrocarbons are acknowledged to contain solely oxygen compared to other minerals in petroleum effluents. Overall, it was concluded that the direct discharge of petroleum refinery effluents without treatment may cause various health and environmental issues.

Background: Alterations in neurochemical levels are potential biomarkers of affective disorders and offer a window into illness etiology. Much of the research done to date limits focus to few metabolites and relies on dichotomous diagnoses. Here, using 1H magnetic resonance spectroscopy (MRS), we generate profiles of association between depressive and manic symptom rating scales and numerous metabolites. Methods: MRS data were collected in 30 individuals (7 = major depressive disorder; 5 bipolar disorder and 18 unaffected individuals) in the right anterior cingulate cortex (ACC), insula and hippocampus. All participants were administered mania and depression symptom scales. Results: Small to medium relationships were observed between total choline (tCho), N-acetylaspartate (NAA), myo-inositol (mIns) and depressive and manic symptoms. Associations between NAA and mania (r = –0.47, p = 8.88×10−03) in the hippocampus, and tCho (r = –0.48, p = 8.79×10−03) and NAA (r = –0.44, p = 0.01) and mania in the ACC withstood multiple testing correction. Conclusions: Elevated levels of choline-containing compounds (tCho) and reduced NAA measured in the ACC and hippocampus are associated with mania indexed dimensionally. These metabolites may represent potential in vivo biomarkers for bipolar disorder symptomatology that warrant follow-up.

Background and Aims: Hirschsprung disease (HSCR) is a congenital disorder of unknown etiology affecting the enteric nervous system (ENS). Since the early gestational development of the ENS is dependent on the prenatal maternal metabolic environment, the objective of this pilot study was to explore the role of specific maternal plasma metabolites in the etiology of HSCR. Methods: In this cross sectional study, postnatal (as a surrogate for prenatal) plasma samples were obtained from mothers of children diagnosed with HSCR (n = 7) and age-matched mothers of normal children (n = 6). The plasma metabolome was analyzed by ultra high pressure liquid chromatography and mass spectrometry. Metabolites were identified by mzCloud using Compound Discoverer software. Using an untargeted metabolomics workflow, metabolites with case versus control group differences were identified. Results: A total of 268 unique plasma metabolites were identified and annotated in maternal plasma. Of these, 57 were significantly different between case and control groups (P < 0.05, t-test). Using a false discovery rate corrected cutoff of 10% to adjust for multiple comparisons, 19 metabolites were significantly different in HSCR cases, including carnitines, medium-chain fatty acids, and glutamic acid. Pathways affected were for amino acid and lipid metabolism. Conclusion: Disordered prenatal metabolic pathways may be involved in the etiopathogenesis of HSCR in the developing fetus. This is the first study to assess maternal plasma metabolomics in HSCR. [ABSTRACT FROM AUTHOR]

Background: Evidence shows that people have used medicinal plants and plant components to treat various conditions since ancient times. Asparagus racemosus have a wide range of therapeutic potential Antioxidant, anti-cancer, anti-fungal, anti-bacterial, and anti-inflammatory. Aim and Objectives: The current study sought to identify potential bioactive molecules present in the petroleum ether extract of Asparagus racemosus. Materials and Methods: The presence of different molecules was identified by Gas Chromatography. Mass spectroscopy and FTIR analysis confirmed the molecular structure. The identified molecule was analyzed for drug likeliness, bioactivity, and target prediction analysis by in silico approaches using Swiss ADME, Swiss target prediction, Oasis datawarior, and mole inspiration software. Results: The petroleum ether extract is the highest source of alkaloids and steroids. The molecule (5.beta.) Pregnane-3,20, beta.-diol, 14.alpha.,1, 8. alpha.-[4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]- diacetate was found in the highest concentration (37.33%). The identified molecule is steroidal. The in silico study exhibited good drug likeliness and therapeutic potential for the reported molecule. The molecule can be considered a potential therapeutic agent for the treatment of cancer and analgesic anti-inflammatory agents. Conclusion: The molecule (5.beta.) Pregnane-3, 20. beta.-diol, 14.alpha.,1, 8. alpha.- [4-methyl-3-oxo-(1-oxa-4-azabutane-1,4-diyl)]-,diacetate can be considered as poteintial therapeutic agent. [ABSTRACT FROM AUTHOR]

Plasma membrane isolation is a foundational process in membrane proteomic research, cellular vesicle studies, and biomimetic nanocarrier development, yet separation processes for this outermost layer are cumbersome and susceptible to impurities and low yield. Herein, we demonstrate that cellular cytosol can be chemically polymerized for decoupling and isolation of plasma membrane within minutes. A rapid, non-disruptive in situ polymerization technique is developed with cell membrane-permeable polyethyleneglycol-diacrylate (PEG-DA) and a blue-light-sensitive photoinitiator, lithium phenyl-2,4,6-trimethylbenzoylphosphinate (LAP). The photopolymerization chemistry allows for precise control of intracellular polymerization and tunable confinement of cytosolic molecules. Upon cytosol solidification, plasma membrane proteins and vesicles are rapidly derived and purified as nucleic acids and intracellular proteins as small as 15 kDa are stably entrapped for removal. The polymerization chemistry and membrane derivation technique are broadly applicable to primary and fragile cell types, enabling facile membrane vesicle extraction from shorted-lived neutrophils and human primary CD8 T cells. The study demonstrates tunable intracellular polymerization via optimized live cell chemistry, offers a robust membrane isolation methodology with broad biomedical utility, and reveals insights on molecular crowding and confinement in polymerized cells. Isolating the minute fraction of plasma membrane proteins and vesicles requires extended density gradient ultracentrifugation processes, which are susceptible to low yield and impurities. The present work demonstrates that the membrane isolation process can be vastly accelerated via a rapid, non-disruptive intracellular polymerization approach that decouples cellular cytosols from the plasma membrane. Following intracellular polymerization, high-yield plasma membrane proteins and vesicles can be derived from lysis buffer and sonication treatment, respectively. And the intracellular content entrapped within the polymerized hydrogel is readily removed within minutes. The technique has broad utility in membrane proteomic research, cellular vesicle studies, and biomimetic materials development, and the work offers insights on intracellular hydrogel-mediated molecular confinement. [Display omitted] [ABSTRACT FROM AUTHOR]

Goat milk oligosaccharides have anti-inflammatory properties and are involved in the repairing process after dextran sodium sulphate induced colitis. Keeping in mind the biological importance of goat milk oligosaccharides, goat milk was analyzed for its oligosaccharide content which led to the isolation of a novel heptasaccharide, Egarose, C48H81O36N3. The structure of the isolated oligosaccharide was elucidated by chemical transformation, chemical degradation, ¹H, 13C, 2D-NMR (HSQC, TOCSY, COSY, and HMBC) and Mass spectrometry as under- ... The geometry of compound Egarose was optimized by B3LYP method and 6-31 G (d,p) basis set. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Kirkuk University for Agricultural Sciences is the property of Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

BACKGROUND: Optimal functionality of synthetic lung surfactant for treatment of respiratory distress syndrome in preterm infants largely depends on the quality and quantity of the surfactant protein B (SP-B) peptide mimic and the lipid mixture. B-YL peptide is a 41-residue sulfur-free SP-B mimic with its cysteine and methionine residues replaced by tyrosine and leucine, respectively, to enhance its oxidation resistance. AIM: Testing the structural and functional stability of the B-YL peptide in synthetic surfactant lipids after long-term storage. METHODS: The structural and functional properties of B-YL peptide in surfactant lipids were studied using three production runs of B-YL peptides in synthetic surfactant lipids. Each run was held at 5 °C ambient temperature for three years and analyzed with structural and computational techniques, i.e., MALDI-TOF mass spectrometry, ATR-Fourier Transform Infrared Spectroscopy (ATR-FTIR), secondary homology modeling of a preliminary B-YL structure, and tertiary Molecular Dynamic simulations of B-YL in surfactant lipids, and with functional methods, i.e., captive bubble surfactometry (CBS) and retesting in vivo surface activity in surfactant-deficient young adult rabbits. RESULTS: MALDI-TOF mass spectrometry showed no degradation of the B-YL peptide as a function of stored time. ATR-FTIR studies demonstrated that the B-YL peptide still assumed stable alpha-helical conformations in synthetic surfactant lipids. These structural findings correlated with excellent in vitro surface activity during both quasi-static and dynamic cycling on CBS after three years of cold storage and in vivo surface activity of the aged formulations with improvements in oxygenation and dynamic lung compliance approaching those of the positive control surfactant Curosurf®. CONCLUSIONS: The structure of the B-YL peptide and the in vitro and in vivo functions of the B-YL surfactant were each maintained after three years of refrigeration storage.

Objective·To investigate noval interacting partners for adaptor-associated protein kinase 1 (AAK1) and AAK1-mediated biological functions besides clathrin-mediated endocytosis.Methods·The labeled AAK1 vector and the blank control vector were transfected in HEK-293T cells, and the potential AAK1 interacting proteins were obtained by co-immunoprecipitation with agar-specific gel and mass spectrometry. Further verifications were performed by CoIP and fluorescence-based imaging. Recombinant proteins were purified in vitro and the direct interaction between proteins were confirmed by glutathione-S-transferase pulldown (GST Pulldown) assay. The regulation of AAK1 in the global protein synthesis was explored by puromycin incorporation assay.Results·Mass spectrometry results showed that AAK1 was associated with a series of proteins, including fragile X mental retardation syndrome-related protein 1 (FXR1), FXR2 and fragile X mental retardation protein 1 (FMRP). Enriching with anti-FLAG agarose gels after exogenous transfecting of AAK1-3xFLAG and FMRP-MYC plasmids, the expression of FMRP-MYC was detected. The expression of FMRP could also be detected by CoIP with endogenous AAK1 antibodies. Fluorescence-based imaging showed that they were spatially colocalized in the cytoplasm. GST Pulldown assay showed that FMRP could pulldown recombinant HIS6-AAK1 protein. Puromycin incorporation assay showed that in the same amount of time, the number of newly synthesized peptides labeled with puromycin was positively correlated with AAK1 protein expression.Conclusion·AAK1 directly interacts with FMRP in cytoplasm and could up-regulate global protein synthesis level.

The resolution of a mass spectrometer is dependent directly on the strength of the output ion and its energy. The number of produced ions depends on the current and the energy of the electron beam. One task of the electronic collision source control circuit is to regulate the current and energy of the electron beam to achieve optimal resolution. Parameters such as the stabilization of the electron beam current and its energy, the precise change of the electrical potential of the lens, and the ion source electrodes are very important in the construction of the electronic collision source control circuit. In this paper, the ion source control circuit was designed and built and stabilize the electron emission current, beam energy, and electrical potential of points. This controller circuit was installed and tested on the Varian MAT 44 mass spectrometer. The stabilization of the current and energy of the electron in this control circuit was measured to be less than 1%.

The genus Aeromonas includes well-known pathogenic species for fishes and humans that are widely distributed in the aquatic environment and foods. Nowadays, one of the main issues related to wild Aeromonas isolates is their identification at the species level, which is challenging using classical microbiological and biomolecular methods. This study aims to test MALDI-TOF MS technology in the identification of Aeromonas strains isolated from n. 60 retail sushi and sashimi boxes using an implemented version of the SARAMIS software V4.12. A total of 43 certified Aeromonas strains were used to implement the SARAMIS database by importing the spectra obtained from their identification. The original SARAMIS version (V4.12) failed to recognize 62.79% of the certified strains, while the herein-implemented version (V4.12plus) allowed the identification of all the certified strains at least to the genus level with a match of no less than 85%. Regarding the sushi and sashimi samples, Aeromonas spp. was detected in n. 18 (30%) boxes. A total of 127 colonies were identified at the species level, with A. salmonicida detected as the most prevalent species, followed by A. bestiarum and A. caviae. Based on the results of the present study, we could speculate that MALDI-TOF technology could be a useful tool both for the food industry to monitor product contamination and for clinical purposes to make diagnoses effectively and quickly.

Copper(II) acetate reacted with 2,3-isatin bisthiosemicarbazone (2,3 H2bitsc), 2,3-isatin bis-N1-methyl thiosemicarbazone (2,3 H2bitsc-N1-Me) and 2,3-isatin N1-phenyl thiosemicarbazone (2,3 H2bitsc-N1-Ph) in 1:1 (M: L) to form complexes of formula, [Cu(L)] (L = 2,3 bitsc 1, 2,3 bitsc-N1-Me 2, 2,3 bitsc-N1-Ph 3). The formation of bisthiosemicarbazone ligands and their complexes are supported by elemental analysis, FTIR, NMR (1H and 13C), ESR, and Mass. For complexes 1–3, two g values obtained are: g‖ = 2.24 (1), 2.17 (2), 2.26 (3) and g⊥ = 2.09 (1), 2.11 (2), 2.08 (3) which confirm axial symmetry. The square planar geometry is confirmed from higher g‖ values than g⊥ and presence g value of free electron in dx2-y2 ground term. Ligand to metal binding ratio of 1:1 is confirmed using UV–visible spectroscopy. The ligands (2,3 H2bitsc, 2,3 H2bitsc-N1-Me and 2,3 H2bitsc-N1-Ph) and complexes (1–3) were assessed for anti-tubercular (M. tuberculosis H37RV strain ATCC27294) and antibacterial (against E. coli and S. aureus) activities. The anti- tuberculosis activity of ligands (50 µg/mL-2,3 H2bitsc, 100 µg/mL-2,3 H2bitsc-N1-Me and H2bitsc-N1-Ph) gets enhanced on complexation with copper (25 µg /mL-1, 50 µg/mL 2 and 3). The minimal binding energies calculated through molecular modeling with mycobacterium tuberculosis enoyl reductase (PDB ID: 2H7M) is −7.6 (2,3 H2bitsc), −7.3 (2,3 H2bitsc-N1-Me), −9.6 (2,3 H2bitsc-N1-Ph), −8.7 (1), −8.9 (2), and −10.7 (3) Kcal/mol. Higher negative binding energy indicates more stabilized structure in the docked state for 1–3 which supports the experimental data. The drug-protein binding study with human serum albumin (HSA) was used to explore effective transport of molecules to their target sites in 2,3 H2bitsc and its complex 1. A high binding constant of complex 1 (6.09 × 105 M−1) with respect to the ligand 2,3 H2bitsc (4.90 × 105 M−1) indicates its strong binding affinities with HSA.

Saccharin and trans-resveratrol were incorporated into small quantity lipid-based nutritional supplements (SQ-LNS) to be evaluated as the markers of consumption for nutritional intervention studies. Forty-seven healthy women consumed a single supplement with either 8.6 mg of saccharin or 5 mg of trans-resveratrol, and urine was collected for 4 h. A rapid 11 min method employing multiple reaction monitoring and ultrahigh performance liquid chromatography coupled to a triple quadrupole mass spectrometer was developed to measure saccharin and resveratrol metabolites in urine simultaneously. The linear dynamic range of the method was from 3 to 1000 ng mL-1, with the correlation coefficient of 0.999 and limits of quantification from 15.28 to 53.03 ng mL-1. Sample preparation was simple dilution with an average recovery of 97.8%. Ion suppression was observed with urine concentrations >10%. Mean levels of saccharin and resveratrol-3-O-sulfate in urine were 5.481 ± 4.359 and 3.440 ± 4.160 nmol L-1, respectively. We developed and validated a method to measure saccharin and trans-resveratrol metabolites in urine to objectively corroborate the consumption of SQ-LNS for the first time in nutrition intervention studies.

The internal electronic communication between two or more light‐absorbers is fundamental for energy‐transport processes, a field of large current interest. Here the intrinsic photophysics of homo‐ and heterodimers of rhodamine cations were studied where just two methylene units bridge the dyes. Gas‐phase experiments were done on frozen molecular ions at cryogenic temperatures using the newly built LUNA2 mass spectroscopy setup in Aarhus. Both absorption (from fluorescence excitation) and dispersed‐fluorescence spectra were measured. In the gas phase, there is no dielectric screening from solvent molecules, and the effect of charges on transition energies is maximum. Indeed, bands are redshifted compared to those of monomer dyes due to the electric field that each dye senses from the other in a dimer. Importantly, also, as two chemically identical dyes in a homodimer do not experience the same field along the long axis, each dye has separate absorption. At low temperatures, it is therefore possible to selectively excite one dye. Fluorescence is dominantly from the dye with the lowest transition energy no matter which dye is photoexcited. Hence this work unequivocally demonstrates Förster Resonance Energy Transfer even in homodimers where one dye acts as donor and the other as acceptor. [ABSTRACT FROM AUTHOR]

Macroalgae is a protein source with the potential to yield antimicrobial peptides (AMPs) that exhibit a wide range of biological activities. This study aimed to find bioactive peptide-based antibacterial compounds from marine macroalgae Chondrus crispus protein hydrolysate. The peptides were isolated by solid phase extraction with a strong cation exchanger from trypsin-digested and α-chymotrypsin-digested hydrolysates. Certain fractions of the hydrolyzed protein displayed a good inhibition zone, with the α-chymotrypsin-digested fraction eluted at pH 9 exhibiting the highest inhibition against Gram-negative bacteria Staphylococcus aureus. Several peptides were characterized as cationic helical peptides with hydrophobicity percentages of 16.67–77.78%. The potential antibacterial peptide P01 KKNVTTLAPLVF was identified as an α-helical cationic antibacterial peptide with 0.525 GRAVY value, amphipathic structure, and +2 total charge. Moreover, strong interaction was observed between P07 SAGSGNEGLSGW and P20 RTASSR peptide with DNA gyrase and DHFR receptors from S. aureus with binding energy -8.0 and -7.3 kcal/mol, respectively. [ABSTRACT FROM AUTHOR]

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We studied the genetic polymorphism of beta-lactoglobulin (β-Lg) whey protein in Gangatiri zebu cows for this Research Communication. The polymorphic nature of milk protein fractions and their association with milk production traits, composition and quality has attracted several efforts in evaluating the allelic distribution of protein locus as a potential dairy trait marker. Genetic variants of β-Lg have highly significant effects on casein number (B > A) and protein recovery (B > A) and also determine the yield of cheese dry matter (B > A). Molecular techniques of polyacrylamide gel electrophoresis and high-resolution accurate mass-spectroscopy were applied to characterize the β-Lg protein obtained from the Gangatiri breed milk. Sequence analysis of β-Lg showed the presence of variant B having UniProt database accession number P02754, coded on the PAEP gene. Our study can provide reference and guidance for the selection of superior milk (having β-LgB) from this indigenous breed that could potentially give a good yield of β-Lg for industrial applications. [ABSTRACT FROM AUTHOR]

Food quality assurance is an important field that directly affects public health. The organoleptic aroma of food is of crucial significance to evaluate and confirm food quality and origin. The volatile organic compound (VOC) emissions (detectable aroma) from foods are unique and provide a basis to predict and evaluate food quality. Soybean and corn oils were added to sesame oil (to simulate adulteration) at four different mixture percentages (25–100%) and then chemically analyzed using an experimental 9-sensor metal oxide semiconducting (MOS) electronic nose (e-nose) and gas chromatography–mass spectroscopy (GC-MS) for comparisons in detecting unadulterated sesame oil controls. GC-MS analysis revealed eleven major VOC components identified within 82–91% of oil samples. Principle component analysis (PCA) and linear detection analysis (LDA) were employed to visualize different levels of adulteration detected by the e-nose. Artificial neural networks (ANNs) and support vector machines (SVMs) were also used for statistical modeling. The sensitivity and specificity obtained for SVM were 0.987 and 0.977, respectively, while these values for the ANN method were 0.949 and 0.953, respectively. E-nose-based technology is a quick and effective method for the detection of sesame oil adulteration due to its simplicity (ease of application), rapid analysis, and accuracy. GC-MS data provided corroborative chemical evidence to show differences in volatile emissions from virgin and adulterated sesame oil samples and the precise VOCs explaining differences in e-nose signature patterns derived from each sample type. [ABSTRACT FROM AUTHOR]

Using the Hypercentral Constituent Quark Model (hCQM), the mass spectra of doubly heavy baryons Ξ c b and Ξ b b are determined. The model describes an interaction inside the baryonic system. Screened potential has been considered as confining potential with color-Coulomb potential to enumerate the masses of baryonic states. Regge trajectories have been plotted in (J , M 2) plane. The properties like magnetic moment and radiative decay width have been determined using the obtained results. [ABSTRACT FROM AUTHOR]

Objective·To investigate noval interacting partners for adaptor-associated protein kinase 1 (AAK1) and AAK1- mediated biological functions besides clathrin-mediated endocytosis. Methods·The labeled AAK1 vector and the blank control vector were transfected in HEK-293T cells, and the potential AAK1 interacting proteins were obtained by co-immunoprecipitation with agar-specific gel and mass spectrometry. Further verifications were performed by CoIP and fluorescence-based imaging. Recombinant proteins were purified in vitro and the direct interaction between proteins were confirmed by glutathione-S-transferase pulldown (GST Pulldown) assay. The regulation of AAK1 in the global protein synthesis was explored by puromycin incorporation assay. Results·Mass spectrometry results showed that AAK1 was associated with a series of proteins, including fragile X mental retardation syndrome-related protein 1 (FXR1), FXR2 and fragile X mental retardation protein 1 (FMRP). Enriching with antiFLAG agarose gels after exogenous transfecting of AAK1-3xFLAG and FMRP-MYC plasmids, the expression of FMRP-MYC was detected. The expression of FMRP could also be detected by CoIP with endogenous AAK1 antibodies. Fluorescence-based imaging showed that they were spatially colocalized in the cytoplasm. GST Pulldown assay showed that FMRP could pulldown recombinant HIS6-AAK1 protein. Puromycin incorporation assay showed that in the same amount of time, the number of newly synthesized peptides labeled with puromycin was positively correlated with AAK1 protein expression. Conclusion·AAK1 directly interacts with FMRP in cytoplasm and could up-regulate global protein synthesis level. [ABSTRACT FROM AUTHOR]

A new substituted 4-Methoxy-2-aminobenzothiazole ligand containing an azomethine (-N=CH-) group, (((4-methoxybenzothiazol-2-yl)imino)6-bromo) naphthalene-2-ol (MTIBN) was synthesized by the reaction of 2-amino-4-methoxybenzothiazole with 6-bromo-2-hydroxy-1-naphthaldehyde in absolute ethanolic solution. The ligand (MTIBN) has been identified by using 1H, 13C-NMR spectroscopy, mass spectroscopy, and Micro Elemental Analysis (C.H.N.S), as well as UV-Visible and (FT-IR). Mononuclear complexes of a bidentate hydroxyazomethine ligand were synthesized by reaction with nickel(II), cobalt(II), copper(II) and palladium chloride salts. The complexes, [Co(MTIBN)(H2O)2], [Ni(MTIBN)(H2O)2], [Cu(MTIBN)(H2O)2] and [Pd(MTIBN)] were characterized by elemental analysis, FT-IR, UV-Visible, atomic absorption, magnetic susceptibility, and C.H.N.S. The mononuclear Co(II), Ni(II), Cu(II), and Pd(II) complexes of the ligand have a metal: ligand ratio of 1:2 and the ligand coordinates through the O and N atoms. The molar conductivities in the DMSO solution indicate the non-electrolytic nature of the metal chelates. The antimicrobial activities of the ligand and its metal complexes were tested against Staphylococcus aureus and Escherichia coli human pathogenic. The results show that the synthesized new compounds had effective antimicrobial activities. [ABSTRACT FROM AUTHOR]

In this study, cobalt neurotoxicity was investigated in human astrocytoma and neuroblastoma (SH-SY5Y) cells using proliferation assays coupled with LC–MS-based metabolomics and transcriptomics techniques. Cells were treated with a range of cobalt concentrations between 0 and 200 µM. The 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay revealed cobalt cytotoxicity and decreased cell metabolism in a dose and time-dependent manner was observed by metabolomics analysis, in both cell lines. Metabolomic analysis also revealed several altered metabolites particularly those related to DNA deamination and methylation pathways. One of the increased metabolites was uracil which can be generated from DNA deamination or fragmentation of RNA. To investigate the origin of uracil, genomic DNA was isolated and analyzed by LC–MS. Interestingly, the source of uracil, which is uridine, increased significantly in the DNA of both cell lines. Additionally, the results of the qRT-PCR showed an increase in the expression of five genes Mlh1, Sirt2, MeCP2, UNG, and TDG in both cell lines. These genes are related to DNA strand breakage, hypoxia, methylation, and base excision repair. Overall, metabolomic analysis helped reveal the changes induced by cobalt in human neuronal-derived cell lines. These findings could unravel the effect of cobalt on the human brain. [ABSTRACT FROM AUTHOR]

A highly efficient, convergent approach to the synthesis of various substituted (E)-2-(2-butyl-5-chloro-4-((phenylimino)methyl)-1H-imidazol-1-yl)-N-(4-(3-oxomorpholino)phenyl) acetamide analogues is described. Directed vilsmeyer formylation of methyl pentanimidate with glycine provides the key intermediate 2-butyl-5-chloro-1H-imidazole-4-carbaldehyde (INT-01). BCFI (INT-01) is a major active metabolite and the most significant intermediate of Losartan. Therefore, BCFI moiety has scope for good application in medicine. Morpholin-3-one derivative reacts with chloroacetyl chloride in presence of acetonitrile provides 2-chloro-N-(4-(3-oxomorpholino)phenyl)acetamide (INT-02). Reflux INT-01 with INT-02 in presence of acetonitrile and potassium carbonate allowed the preparation of the 2-(2-butyl-5-chloro-4-formyl-1H-imidazol-1-yl)-N-(4-(3-oxomorpholino) phenyl)acetamide with good yield. The reaction of 2-(2-butyl -5-chloro-4-formyl-1H-imidazol-1-yl)-N-(4-(3-oxomorpholino)phenyl)acetamide with substituted anilines in methanol and glacial acetic acid at room temperature gives a key intermediate for the synthesis of the M2-29V analogs with good yield. Novel analogs were characterized by 1H NMR, 13C NMR Mass Spectroscopy, and elemental analyses. Spectroscopic identification of intermediates and final products taken and favors the synthesis of M2-2901 to M2-2912. [ABSTRACT FROM AUTHOR]