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ABSTRACT Novel imine complexes of ZrO(II), VO(II), and Pd(II) have been synthesized and described using IR, TGA, UV/Vis, and 1HNMR methods, along with powder X‐ray diffraction (XRD), elemental (CHN) analysis, mass spectrometry, molar conductance, and magnetic susceptibility measurements. Conductivity measurements indicate that none of the complexes function as electrolytes. Magnetic susceptibility data confirm the paramagnetism of the VO(II) complex, while ZrO(II) and Pd(II) complexes exhibit diamagnetic properties. Various analyses suggest that divalent cations favor a 1:1 metal‐to‐ligand ratio. Biological studies demonstrated that all complexes possess significant antimicrobial activity against a range of bacterial and fungal strains. We also observed that the antimicrobial potency of the metal complexes follows the order: ZrO(II) > Pd(II) > VO(II) > H2A, with the ZrO(II) complex showing the highest inhibition zone (28 mm) against Gram‐negative bacteria. The antifungal activity against Aspergillus flavus increases in the order VO(II) > ZrO(II) > Pd(II) > H2A. Additionally, the complexes exhibit high cytotoxicity against carcinoma cell lines, including the HepG‐2, when compared with the clinically proven vinblastine. Density functional theory (DFT) calculations were performed to elucidate the equilibrium geometry of the imine ligand and its complexes at the B3LYP level of theory, using the Gaussian 09 program with 6‐311G++(dp) basis set for C, H, O, N, and Cl atoms, and lanl2dz for Pd, V, and Zr atoms. Finally, docking studies revealed potential binding modes at the active sites of bacterial and fungal receptors. [ABSTRACT FROM AUTHOR]

In the last few years, the experimental evidence of charmed mesons is increasing remarkably. In this work, we systematically studied the D meson by employing Regge phenomenology. By assuming the existence of the quasilinear Regge trajectories, several relations between Regge slope, intercept and meson masses have been extracted. With the aid of these derived relations, Regge parameters are evaluated in both the (J,M2) and (n,M2) planes to obtain the mass spectra of D meson. In the forthcoming years, we believe that more candidates will be reported and our predictions could provide useful information for future experimental evidences. [ABSTRACT FROM AUTHOR]

Significant efforts have been made in recent years to measure the properties of charmed baryons. In this work, we study the Ξc′ and Ωc baryons in the relativistic flux tube model with a quark–diquark picture of a baryon. The modified Regge relation between mass and angular momentum is used to predict the spin-average masses. The spin-dependent interactions are also included to compute the spin-dependent splitting. We calculate the masses of states belonging to the 1F-wave and 1G-wave of Ξc′ and Ωc baryons, which are not yet detected experimentally. Our mass predictions can offer valuable insights to experimental facilities in their search to discover the higher excited states of Ξc′ and Ωc baryons. [ABSTRACT FROM AUTHOR]

This study focuses on baryons that consists of one heavy quark and two light quarks. This paper explores the mass spectra of radial and excited states for all singly heavy baryons, employing the Hypercentral Constituent Quark Model (hCQM). In this model, we incorporated higher-order corrections, including second-order corrections in mass, specifically considering spin-dependent terms. This methodology enables a more accurate observation of the correct spin splitting order. We have determined important properties, including magnetic moment, transition magnetic moment, radiative decay width and strong decay width. [ABSTRACT FROM AUTHOR]

Background. Obtaining biologically active natural compounds involved in the regulation of metabolism is an important goal in biotechnology. Colostrum is a unique natural source of various biologically active compounds. However, the extremely high natural variability of colostrum composition does not meet the existing requirements for standardization in pharmaceutical preparations. Objective. To develop a method for separating colostrum into its basic components (lipids, casein, and protein fractions), thereby reducing the variability of whole colostrum composition, obtaining several target products, and demonstrating the possibility of acquiring new protein substances from different sources. Methods. Colostrum separation was carried out through centrifugation and membrane filtration. Plant proteins (sunflower) and milk proteins were used to obtain protein substances from different sources. The composition of proteins, carbohydrates, and nucleic acids was determined using mass spectrometry, centrifugation, and membrane filtration. Results. The proposed method for obtaining basic substances from colostrum significantly reduced the vari­ability in composition compared to whole colostrum. The efficiency of protein sedimentation in concentrated protein solutions by centrifugation and ultrafiltration was shown to depend on protein concentration. Additionally, the formation of non-specific protein aggregates in the centrifugal field allowed the extraction of protein substances from various natural sources, which is relevant for functional nutrition. Conclusions. The proposed selective-integrative technology for obtaining different substances from colostrum significantly reduces the high variability of whole colostrum composition. It increases the efficiency of component separation into lipid, casein fractions, low molecular weight protein fractions, and ultrafiltrate, while also enabling the acquisition of protein substances from diverse sources.

In this research, the radial Schr¨odinger equation is solved analytically using the Nikiforov-Uvarov method with the Cornell potential. The energy spectrum and the corresponding wave function are obtained in close form. The effect of Topological Defect on the thermal properties and mass spectra of heavy mesons such as charmonium and bottomonium are studied with the obtained energy spectrum. It is found that the presence of the Topological Defect increases the mass spectra and moves the values close to the experimental data. Our results agreed with the experimental data and are seen to be improved when compared with other works.

Abstract—The impurity composition of diborane synthesized by the hydrogenation reaction of boron chloride was studied for the first time with the chromatography–mass spectrometry method. A GS-GasPro 60 m × 0.32 mm capillary column with silica gel as a sorbent, a GS-CarbonPLOT 25 m × 0.32 mm × 0.25 μm column with a carbon sorbent, and a DB-5MS 30 m × 0.32 mm × 0.25 μm column with methylsiloxane were used to separate impurities. The impurities were identified by comparing their mass spectra with those from published data. The impurities of B4–B10 higher boranes, cyclohexane, and toluene were identified in diborane. B6–B10 boranes, cyclohexane, and toluene were found for the first time. The mass spectrum of B9H15, which was not found in the literature, was obtained and described. [ABSTRACT FROM AUTHOR]

The method of mass spectrometric studies was used to study the fragmentation of glucose in the gas phase upon collision with low-energy electrons (20–70 eV) before and after irradiation at the M-30 microtron (12.5 MeV) with doses of 14 and 164 kGy. The dose dependence of the transformation of glucose mass spectra was established. The results indicate the dominance in mass spectra of symmetric fission channels of the molecule itself and its fragments formed under the action of M-30 microtron radiation. The same ways of fragmentation of glucose one can expect under chemical, thermal, and biological processes at the cellular level. The dominant channels of fragmentizing the glucose molecule without and considering its radiation treatment are explained within the framework of the method of structural combinations. The obtained results are essential for understanding the processes of cellular biochemistry and biophysics involving glucose, the hierarchy of its fragmentation channels under the influence of terrestrial radiation factors, and metabolic processes. [ABSTRACT FROM AUTHOR]

The protein profiles of bacteria are useful markers in their identification. In this study, we examined the influence of environmental settings on the protein profiles of culturable bacteria using matrix‐assisted laser desorption ionization‐time of flight mass spectrometry (MALDI–TOF MS). We compared the protein profiles of bacteria collected from geographically distinct port environments (Kolkata, a freshwater port, and Kandla, a marine port) from India. The results indicated that bacterial species were distinctly different between the two ports, except for a few bacteria, that were common, such as Bacillus cereus, Enterobacter cloacae, Micrococcus luteus, Pseudomonas aeruginosa, P. putida, P. stutzeri, P. mosselii and Vibrio parahaemolyticus. Mass spectra of these common bacterial species, a few pathogenic among them, differed in their protein profiles and relative intensity of peaks. These variations point out that environmental settings/factors have a significant role in the protein expression and can result in differentiated virulence of pathogens. Identifying these risk factors is crucial in developing appropriate environmental port management practices. [ABSTRACT FROM AUTHOR]

In this research, the radial Schrödinger equation is solved analytically using the Nikiforov-Uvarov method with the Cornell potential. The energy spectrum and the corresponding wave function are obtained in close form. The effect of Topological Defect on the thermal properties and mass spectra of heavy mesons such as charmonium and bottomonium are studied with the obtained energy spectrum. It is found that the presence of the Topological Defect increases the mass spectra and moves the values close to the experimental data. Our results agreed with the experimental data and are seen to be improved when compared with other works. [ABSTRACT FROM AUTHOR]

This article aimed to separate and identify molecular species obtained in the sol-gel process by gas chromatography coupled with mass spectrometry (GC-MS), for the reaction mixture with methyltrimethoxysilane (MTMOS). In the presence of an unhydrolyzed methyl group, the molecular species starting with the cyclic trimers, a series of geometric isomers were separated and identified due to the position of the methyl groups in relation to the ring plane of each siloxane molecule; in addition, for the hydrolyzed products, isomers with different relative positions of the hydroxyl groups to the methyl and methoxy groups were separated and identified. The reactivity of the new molecular species formed determines subsequent stages of the sol-gel process. [ABSTRACT FROM AUTHOR]

Copyright of Journal of University of Anbar for Pure Science 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.)

In this work, the comparison of the mass spectra of heavy quarkonium system with an interacting potential (Class of Yukawa potential) was studied. The Schrodinger equation is analytically solved using Nikiforov- Uvarov (NU) method and series expansion method (SEM). The approximate solutions of the eigen energy equation and corresponding eigenfunction in terms of Laguerre polynomials were obtained using the NU method and the solutions of the eigen energy equation were also obtained with the SEM. The mass spectra for heavy quarkonium system (HQS) for the potential under study were obtained for bottomonium and charmonium HQS. We compared the results obtained between NU and SEM. It was noticed that SEM solutions yield mass spectra very close to experimental data compared to solutions with NU method. The obtained results were also compared with works by some other authors and were found to be improved. This study can be extended by using other exponential-type potential models with other analytical approach and a different approximation schemes to obtain the mass spectra of heavy quarkonium system. The relativistic properties using Klein-Gordon or Dirac equations can be explored to obtain the mass spectra of light quarkonia. Finally, the information entailed in the normalized wave-functions can also be studied.

Mass spectrometry is the most commonly used method for compound annotation in metabolomics. However, most mass spectra in untargeted assays cannot be annotated with specific compound structures because reference mass spectral libraries are far smaller than the complement of known molecules. Theoretically predicted mass spectra might be used as a substitute for experimental spectra especially for compounds that are not commercially available. For example, the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) method can predict 70 eV electron ionization mass spectra from any given input molecular structure. In this work, we investigated the accuracy of QCEIMS predictions of electron ionization (EI) mass spectra for 80 purine and pyrimidine derivatives in comparison to experimental data in the NIST 17 database. Similarity scores between every pair of predicted and experimental spectra revealed that 45% of the compounds were found as the correct top hit when QCEIMS predicted spectra were matched against the NIST17 library of >267,000 EI spectra, and 74% of the compounds were found within the top 10 hits. We then investigated the impact of matching, missing, and additional fragment ions in predicted EI mass spectra versus ion abundances in MS similarity scores. We further include detailed studies of fragmentation pathways such as retro Diels-Alder reactions to predict neutral losses of (iso)cyanic acid, hydrogen cyanide, or cyanamide in the mass spectra of purines and pyrimidines. We describe how trends in prediction accuracy correlate with the chemistry of the input compounds to better understand how mechanisms of QCEIMS predictions could be improved in future developments. We conclude that QCEIMS is useful for generating large-scale predicted mass spectral libraries for identification of compounds that are absent from experimental libraries and that are not commercially available.

The present work describes an efficient and convenient synthesis of a library of novel 1, 2-bis- (tetrasubstituted-benzylidene) hydrazine an analogue (3-7) 1,2-bis (3-methoxy-2-hydroxybenzlidene) hydrazine (3) and 1,2-bis (6-bromo-3-methoxy 2-hydroxybenzylidene) hydrazine (4), were obtained via opening of ester coumarin derivatives (1 and 2) with hydrazine hydrate under reflux. Diazotization of compound 4 with aryldiazonium chloride led to the formation of 1,2-bis (6-bromo-5-arylazo-3-methoxy-2-hydroxybenzylidene) hydrazine (6a,b). Acetylation of compounds 4 and 6a with acetic anhydride afforded the corresponding 1,2-bis (6-bromo-5-substituted-3-methoxy-2-acetoxy benzylidene) hydrazines (5 and 7). The cytotoxicity screening of some synthesized 1,2-bis (tetra substituted benzylidene) hydrazines (4-7) against breast cancer cell lines (MCF-7), and it was found several active compounds. Meanwhile compound 5 exhibited cytotoxic activity compared to reference drug. The DNA flow cytometry on MCF-7 cells of compound 5 was determined, it was found to cause G2/M phase arrest and induce apoptosis in all G1/M phases. In addition, compound 5 has been tested in other trials against aromatase inhibitors and tyrosinase inhibitors. [ABSTRACT FROM AUTHOR]

In this paper, we investigate the mass spectra and decay properties of B , B s and B c mesons using the relativistic potential model with confining potential V q (r) = 1 2 (1 + γ 0) (a 2 r + V 0). The calculated mass spectra of B , B s and B c accord to the findings of the experiments and other theoretical forecasts. Using the same parameters, we calculate possible radiative decay widths of V (n s) → P (n s) γ and P (n s) → V (n s) γ , n = 1 , 2 , 3 and weak leptonic decay constants of B , B s and B c mesons. Our results, in most cases, generally agree with experimental and other theoretical predictions. Finally, we also investigate mixing parameters x q , y q and χ q for B q 0 − B ¯ q 0 (q ϵ d , s) mesons, where our calculated values reasonably agree with the experiment. [ABSTRACT FROM AUTHOR]

The 2-[2-(1-(4-chlorophenyl)ethylidene]hydrazineyl-1,3-thiazolidin-4-one (V) compound was synthesized via the condensation of thiosemicarbazone derivatives (III) with chloroacetyl chloride which gave a 1,3-disubstituted thiourea derivative (IV) as an intermediate compound, this was followed by cyclization of (IV) in situ boiling ethanol solvent in the presence of anhydrous potassium carbonate. The treatment of thiazole derivative (V) with 4-hydroxybenzaldehyde yielded the corresponding 2,5-disubstituted-1,3-thiazolidin-4-one (VI). Compound (VI) was reacted with 4-chlorophenacyl bromide that afforded 5-(4-hydroxybenzylidene)-2-(1,2-disubstituted) hydrazineyl-1,3-thiazolid-in-4-one (VIII). Acetylation of compounds (VI) and (VIII) with acetic anhydride formed acetyl derivatives (VII) and (IX). The structures of synthesized compounds were characterized and confirmed based on spectroscopic methods and microanalytical method (elemental analysis). It was found that most of the 1,3-thiazole derivatives (V–IX) showed enzyme activity, while compound (VIII) exhibited an excellent activity with IC50 value (4.22 μM) for α-amylase. Also, compound (VIII) gave a good inhibitory activity against free radical scavenging (DPPH), DPP-4, and human breast cancer (MCF-7). Based on the achieved results, it was suggested that compound (VIII) acts as a vital structure for the development of the most potent α-amylase inhibitors. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Chinese Institute of Food Science & Technology is the property of Journal of Chinese Institute of Food Science & Technology Periodical 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.)

Compound identification by mass spectrometry needs reference mass spectra. While there are over 102 million compounds in PubChem, less than 300,000 curated electron ionization (EI) mass spectra are available from NIST or MoNA mass spectral databases. Here, we test quantum chemistry methods (QCEIMS) to generate in silico EI mass spectra (MS) by combining molecular dynamics (MD) with statistical methods. To test the accuracy of predictions, in silico mass spectra of 451 small molecules were generated and compared to experimental spectra from the NIST 17 mass spectral library. The compounds covered 43 chemical classes, ranging up to 358 Da. Organic oxygen compounds had a lower matching accuracy, while computation time exponentially increased with molecular size. The parameter space was probed to increase prediction accuracy including initial temperatures, the number of MD trajectories and impact excess energy (IEE). Conformational flexibility was not correlated to the accuracy of predictions. Overall, QCEIMS can predict 70 eV electron ionization spectra of chemicals from first principles. Improved methods to calculate potential energy surfaces (PES) are still needed before QCEIMS mass spectra of novel molecules can be generated at large scale.

Recently, the BESIII Collaboration reported that there exist two explicit enhancement structures near 2.25 GeV, one has the mass of M = 2 2 3 2 ± 1 9 ± 2 7 MeV and the width of Γ = 9 3 ± 5 3 ± 2 0 MeV and another structure has the mass of M = 2 2 0 0 ± 1 1 ± 1 7 MeV and the width of Γ = 7 4 ± 2 0 ± 2 4 MeV when analyzing the cross section of subprocesses. Earlier, the BESIII Collaboration reported the existence of the X (2 2 2 0) , with a mass of 2 2 2 2 ± 7 ± 2 MeV and width of 5 9 ± 3 0 ± 6 MeV. Based on these experimental results, we carried out a study. We present the comparison of the mass spectrum between theoretical and experimental masses and examine the two-body strong decays of these states within two different approaches to the 3 P 0 model. We find that the newly discovered states are most likely to be an ω (3 D) state. This discovery could be useful in establishing entire ω mesons. [ABSTRACT FROM AUTHOR]

In this study, singly charm baryons Λ c , Σ c , Ξ c and Ω c have been studied. The known hypercentral Constituent Quark Model (hCQM) has been subjected to an addition of second-order correction term to the mass in spin-dependent term. This has allowed to observe the expected spin-splitting in the correct order and modify the previous findings to a new level. All the other properties have been obtained ranging from magnetic moment to strong decay width along with the linearly observed Regge trajectories. [ABSTRACT FROM AUTHOR]

In this paper, we investigate the mass spectra of bottom-charm baryons systematically, where the relativistic quark model and the infinitesimally shifted Gaussian basis function method are employed. Our calculation shows that the ρ -mode appears lower in energy than the other excited modes. According to this feature, the allowed quantum states are selected and a systematic study of the mass spectra for Ξ b c ′ ( Ξ b c ) and Ω b c ′ ( Ω b c ) families is performed. The root mean square radii and quark radial probability density distributions of these baryons are analyzed as well. Next, the Regge trajectories in the (J , M 2) plane are successfully constructed based on the mass spectra. At last, we present the structures of the mass spectra, and analyze the difficulty and opportunity in searching for the ground states of bottom-charm baryons in experiment. [ABSTRACT FROM AUTHOR]

A series of chlorophenyl thiazolyl naphthyl methanone derivatives have been synthesized and found to possess a wide spectrum of biological activities. Chlorophenyl thiazolyl naphthyl methanone has been synthesized and characterized by elemental analysis IR, ¹H and 13C NMR and mass spectral data. Quantum chemical computation and vibrational spectral analysis of chlorophenyl thiazolyl naphthyl methanone have been carried out using DFT level B3LYP with 6-31G basis set. Electric dipole moment (µ) values have been computed by utilizing ab initio and DFT quantum mechanical calculations. The energy gap is an indicator of chemical reactivity, kinetic stability and polarizability. The novel compounds show very good antioxidant and anticancer activity. Docking studies have been performed for target molecules using the molecular docking software. The antioxidant activity of chlorophenylthiazolylnaphthylmethanone has been analyzed using the DPPH radical scavenging assay. Among the studied compounds, (4-chlorophenyl-2-diethylaminothiazol-5-yl-2-naphthyl)methanone 2b is highly active on the SKMEL cell line. [ABSTRACT FROM AUTHOR]

The behavior of a series of previously unknown N-(5-aminothiophen-2-yl)- and N-[2-(methyl-sulfanyl)-1,3-thiazol-5-yl]isothioureas under electron impact ionization (70 eV) has been studied for the first time. 2-Thienylisothioureas give rise to a fairly stable molecular ion (Irel 11–25%), whereas no molecular ion peak is present in the mass spectra of 1,3-thiazolylisothioureas. A common fragmentation pathway of the molecular ions of 2-thienyl- and 1,3-thiazolylisothioureas involves cleavage of the C–N bond in the isothiourea fragment with charge localization on the imino nitrogen atom to give [R3SC≡NR2]+ ion (Irel 34–100%); furthermore, [M – R3SC=NR2]+ ion with charge localization on the amino nitrogen atom is formed from thienyl derivatives and is the most abundant (Irel 91–100%). The mass spectra of 1,3-thiazolylisothioureas also showed [M – MeSCN]+· and [MeSCS]+ ion peaks resulting from decomposition of the thiazole ring in the molecular ion. In addition, unlike 2-thienylisothioureas, the molecular ions of 1,3-thiazolyl analogs underwent Chet–N bond cleavage with charge localization on the thiazole fragment. [ABSTRACT FROM AUTHOR]

Electron ionization (EI) mass spectra of saturated carbocyclic hydrocarbons containing a single ring with three or more members are discussed followed by the examination of their unsaturated analogs, including aromatic hydrocarbons. Mass spectrometry characteristics of heterocyclic compounds for each cycle size with one, two, three, and more hetero-atoms in a ring are considered along with their mono- and polyunsaturated analogs. An effect of the (a) size of a cycle; (b) number, nature, and location of elements in a ring; (c) position and nature of ring substituents; and (d) nature and location of unsaturation on the dissociation is revealed. Characteristic dissociation directions of these compounds and diagnostically important ions in their spectra are identified. Basic dissociation rules for alicyclic, heterocyclic, and aromatic compounds under EI are established for further use in the analysis of complex chemicals containing these structural elements. [ABSTRACT FROM AUTHOR]

Horseradish is a globally well-known and appreciated medicinal and aromatic plant. The health benefits of this plant have been appreciated in traditional European medicine since ancient times. Various studies have investigated the remarkable phytotherapeutic properties of horseradish and its aromatic profile. However, relatively few studies have been conducted on Romanian horseradish, and they mainly refer to the ethnomedicinal or dietary uses of the plant. This study reports the first complete low-molecular-weight metabolite profile of Romanian wild-grown horseradish. A total of ninety metabolites were identified in mass spectra (MS)-positive mode from nine secondary metabolite categories (glucosilates, fatty acids, isothiocyanates, amino acids, phenolic acids, flavonoids, terpenoids, coumarins, and miscellaneous). In addition, the biological activity of each class of phytoconstituents was discussed. Furthermore, the development of a simple target phyto-carrier system that collectively exploits the bioactive properties of horseradish and kaolinite is reported. An extensive characterization (FT-IR, XRD, DLS, SEM, EDS, and zeta potential) was performed to investigate the morpho-structural properties of this new phyto-carrier system. The antioxidant activity was evaluated using a combination of three in vitro, non-competitive methods (total phenolic assay, 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging assay, and phosphomolybdate (total antioxidant capacity)). The antioxidant assessment indicated the stronger antioxidant properties of the new phyto-carrier system compared with its components (horseradish and kaolinite). The collective results are relevant to the theoretical development of novel antioxidant agent fields with potential applications on antitumoral therapeutic platforms. [ABSTRACT FROM AUTHOR]

Copyright of Baghdad Science Journal 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.)

The electron ionization mass spectra of previously unknown N-(5-aminothiophen-2-yl)thioureas obtained in one preparative step from propargylamines and isothiocyanates were studied for the first time, and the main fragmentation patterns of these compounds were revealed. All the thienylthioureas studied form a molecular ion (Irel 7–61%), whose common fragmentation pathway {except for N-[5-(diethylamino)thiophen-2-yl]-N,N'-diphenylthiourea} is the cleavage of the R1N–C(=S) bond to form an intense [M – R2NHCS]+ ion peak (Irel 35–85%). The main fragmentation pathway of the molecular ions of N-[5-(diethylamino)thiophen-2-yl]-N,N'-diphenylthiourea is associated with the opening of the thiophene ring by the C2–S and C4–C5 bonds. N-[5-(Pyrrolidin-1-yl)thiophen-2-yl]- and N-[5-(piperidin-1-yl)thiophen-2-yl]thioureas characteristically undergo intense specific rearrangements that reveal themselves in the occurrence of unexpected primary fragmentation pathways of the molecular ions, the main of which is the elimination of an N,N'-dimethylcarbodiimide molecule. [ABSTRACT FROM AUTHOR]

Based on the relativistic quark model and the infinitesimally shifted Gaussian basis function method, we investigate the mass spectra of double-bottom baryons systematically. In the ρ -mode which appears lower in energy than the other excited modes, we obtain the allowed quantum states and perform a systematic study of the mass spectra of the Ξ b b and Ω b b families. We analyze the root mean square radii and quark radial probability density distributions to deeply understand the structure of the heavy baryons. Meanwhile, the mass spectra allow us to successfully construct the Regge trajectories in the (J , M 2) plane. We also predict the masses of the ground states of double-bottom baryons and discuss the differences between the structures of our spectra and those from other theoretical methods. At last, the shell structure of the double-bottom baryon spectra is shown from which one could get a bird's-eye view of the mass spectra. In this paper, we also make a hypothesis that the heavy baryon excitation may be dominated by the excitation of heavy quarks in the heavy quark limit. It could help to deepen the understanding of heavy baryons structure. [ABSTRACT FROM AUTHOR]

Investigating the properties of excited charmonia is important to clarify its internal structure. In this paper, we present the mass spectra (MS) and decay constants (DC) for charmonia up to 3S states calculated by means of the light-front quark model based on a variational approach. In particular, we consider the QCD-motivated effective Hamiltonian, which includes both confinement (linear and screened) and Coulomb-like potentials. Furthermore, since the existence of the nature of heavy quark symmetry, we treat hyperfine interactions perturbatively. We developed the harmonic oscillator expansion method to approximate the wave function (WF) for excited states. We found that the results of our theoretical calculations, using screened potentials rather than linear ones, are in good agreement with experimental data. By looking at the mass and decay constant result, we found that our result on the ψ(3S) state matched the properties of the ψ(4040) resonance.

Cold atmospheric pressure plasmas are promising medical tools that can assist in cancer treatment. While the medical pathology mechanism is substantially understood, knowledge of the contribution of reactive species formed in plasma and the mode of activation of biochemical pathways is insufficient. Herein, we present a concept involving antitumoral plasma-activated organics, which is envisaged to increase cytotoxicity levels against cancer cells. Ringer′s acetate solution was irradiated by low-temperature plasma at atmospheric pressure and possible reaction pathways of the compound generation are presented. The chemical compounds formed by plasma treatment and their effects on non-tumorigenic breast epithelial cells (MCF-10A) and breast cancer cells (MCF-7) were investigated. The cell viability results have shown that plasma-derived compounds have both, stimulatory and inhibitory effects on cell viability, depending on the concentration of the generated compounds in the irradiated liquids. Previous studies have shown that oxidative stresses involving reactive oxygen and nitrogen species (RONS) can be used to kill cancer cells. Hence, while RONS offers promising first-step killing effects, cell viability results have shown that plasma-derived compounds, such as acetic anhydride and ethyl acetate, have the potential to play important roles in plasma-based cancer therapy. [ABSTRACT FROM AUTHOR]

Previously unknown methyl N-(3-substituted thiophen-2-yl)carbamimidothioates were synthesized in one preparative step from hetero-substituted allenes (methoxy-, 1-ethoxyethoxy-, and 1H-pyrrol-1-ylallenes) and aliphatic, cycloaliphatic, and aromatic isothiocyanates, and their behavior under electron impact (70 eV) and chemical ionization (reactant gas methane) was studied for the first time. Unstable molecular ion derived from the title compounds under electron impact decomposes mainly via C–N bond cleavage in the carbamimido-thioate fragment with charge localization on the imide nitrogen atom. A similar fragmentation pathway is observed in the chemical ionization mass spectra of these compounds. Characteristic but low-intense ion peaks in the electron impact mass spectra of methyl N-(3-methoxythiophen-2-yl)carbamimidothioates become predominating in their chemical ionization mass spectra. The base peak in the chemical ionization mass spectra of methyl N-[3-(1H-pyrrol-1-yl)thiophen-2-yl]carbamimidothioates is that of the [M – SMe]+ ion. The most abundant ion in the chemical ionization mass spectrum of methyl N-[3-(1-ethoxyethoxy)thiophen-2-yl]-carbamimidothioate was generated by successive elimination of ethoxyethene and methanethiol molecules from the [M + H]+ ion. [ABSTRACT FROM AUTHOR]

In this paper, we study the properties of triply charm and triply bottom baryon. The mass spectra of these baryons are calculated in nonrelativistic constituent quark model with Coulomb plus screened potential. Several states S , P , D and F of the Ω c c c and Ω b b b baryons with quantum number J P = 1 2 ± , 3 2 ± , 5 2 ± , 7 2 ± are determined. Regge trajectories are also plotted to determine the quantum number of baryons. Moreover, the magnetic moments are calculated for J P = 3 2 + . [ABSTRACT FROM AUTHOR]

Copyright of Baghdad Science Journal 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.)

Curcuma is one of the most famous medicinal and tropical aromatic plants. Its health benefits have been appreciated and exploited in traditional Asian medicine since ancient times. Various studies have investigated its complex chemical composition and demonstrated the remarkable therapeutic properties of curcuma’s phytoconstituents. Oxidative stress is a decisive driving factor triggering numerous pathologies (neurodegenerative, psychiatric and cardiovascular diseases; diabetes; tumors, etc.). Numerous recent studies have focused on the use of natural compounds and nanomaterials as innovative molecular targeting agents as effective therapeutic strategies. In this study, we report, for the first time, the development of a simple target phytocarrier system that capitalizes on the bioactive properties of curcuma and AgNPs. The complete metabolic profile of curcuma was determined based on gas chromatography-mass spectrometry (GC-MS) and electrospray ionization quadrupole time-of-flight mass spectrometry (ESI-QTOF-MS). A total of 80 metabolites were identified under mass spectra (MS)-positive mode from 10 secondary metabolite categories: terpenoids, amino acids, diarylheptanoids, flavonoids, phenolic acids, steroids, fatty acids, coumarins, alkaloids and miscellaneous. In addition, the biological activity of each class of metabolites was discussed. A comprehensive characterization (FT-IR, UV-Vis, DLS, SEM, TEM, EDS, zeta potential and XRD) was performed to study the morphostructural properties of this new phytocarrier system. Antioxidant activity of the new phytocarrier system was evaluated using a combination of in vitro methods (total phenolic assay, 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay and cyclic voltammetric method (Trolox equivalent antioxidant capacity (TEAC) electrochemical assay)). Antioxidants assays showed that the phytocarrier system exhibits superior antioxidant properties to those of its components, i.e., curcuma or citrate-coated-AgNPs. These data confirm the potential to enhance relevant theoretical knowledge in the area of innovative antioxidant agents, with potential application in neurodegenerative therapeutic strategies. [ABSTRACT FROM AUTHOR]

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The impurity composition of isotopically enriched germane 70GeH4 was studied for the first time by gas chromatography–mass spectrometry. Impurities were separated using capillary adsorption columns: GS-GasPro (60 m × 0.32 mm) packed with silica gel, GS-CarbonPLOT (25 m × 0.32 mm × 0.25 μm) packed with a carbon sorbent, and a column packed with poly(trimethylsilylpropyne) (25 m × 0.26 mm, df = 0.25 μm)). The use of these columns is shown to provide a high resolution of chromatographed substances. Impurities were identified by comparing their mass spectra with the data of the NIST library. Gases forming a part of the atmosphere, C1–C7 hydrocarbons, chlorine- and oxygen-containing hydrocarbons, sulfur-containing substances, and homologs and alkyl derivatives of germane were detected in germane. As a result of studying the composition of their mass spectra, the mass spectra of impurities 70GeC3H10 and 70GeC4H12, which are absent in the published sources, were obtained and described for the first time. The concentrations of impurities in high-purity germane, as well as their distribution over fractions isolated during the rectification purification of germane, were determined. The limits of detection of the identified substances were 2 ×10–7–1 × 10–4 mol %. [ABSTRACT FROM AUTHOR]

This Review covers wide-ranging electron ionization (EI) dissociation reactions for various acyclic compounds and their derivatives, such as alcohols, aldehydes, ketones, carboxylic acids, amines, halides, thiols, thiones, esters, thioesters, amides, and more. Common derivatives of monofunctional compounds, such as trialkylsilyl, acyl, perfluoroacyl, oxazoline, and nicotinyl derivatives, are also discussed. The behavior of these under mass spectrometry (MS) conditions is determined, structures and stabilities of product ions are considered, and the ions of diagnostic power in their EI spectra are highlighted. Characteristic dissociation pathways for specific structural elements and their application for spectra/structure correlations are presented. Fundamental approaches for identifying unknowns are given. The advantages and limitations of EI-MS are emphasized. This knowledge is the key for successful applications of the exceptional capabilities of EI-MS for initial structure elucidation and then reliable structure determination of unknowns. [ABSTRACT FROM AUTHOR]

Horseradish is a globally well-known and appreciated medicinal and aromatic plant. The health benefits of this plant have been appreciated in traditional European medicine since ancient times. Various studies have investigated the remarkable phytotherapeutic properties of horseradish and its aromatic profile. However, relatively few studies have been conducted on Romanian horseradish, and they mainly refer to the ethnomedicinal or dietary uses of the plant. This study reports the first complete low-molecular-weight metabolite profile of Romanian wild-grown horseradish. A total of ninety metabolites were identified in mass spectra (MS)-positive mode from nine secondary metabolite categories (glucosilates, fatty acids, isothiocyanates, amino acids, phenolic acids, flavonoids, terpenoids, coumarins, and miscellaneous). In addition, the biological activity of each class of phytoconstituents was discussed. Furthermore, the development of a simple target phyto-carrier system that collectively exploits the bioactive properties of horseradish and kaolinite is reported. An extensive characterization (FT-IR, XRD, DLS, SEM, EDS, and zeta potential) was performed to investigate the morpho-structural properties of this new phyto-carrier system. The antioxidant activity was evaluated using a combination of three in vitro, non-competitive methods (total phenolic assay, 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging assay, and phosphomolybdate (total antioxidant capacity)). The antioxidant assessment indicated the stronger antioxidant properties of the new phyto-carrier system compared with its components (horseradish and kaolinite). The collective results are relevant to the theoretical development of novel antioxidant agent fields with potential applications on antitumoral therapeutic platforms.

The mass spectrum of b b ̄ states has been obtained using the phenomenological relativistic quark model (RQM). The Hamiltonian used in the investigation has confinement potential and confined one gluon exchange potential (COGEP). In the framework of RQM a study of M 1 and E 1 radiative decays of b b ̄ states has been made. An overall agreement is obtained with the experimental masses and decay widths. The possibility that some of the excited s wave b b ̄ states being exotic states is explored. [ABSTRACT FROM AUTHOR]

Viscum is one of the most famous and appreciated medicinal plants in Europe and beyond. The symbiotic relationship with the host tree and various endogenous and ecological aspects are the main factors on which the viscum metabolites' profiles depend. In addition, European traditional medicine mentions that only in two periods of the year (summer solstice and winter solstice) the therapeutic potential of the plant is at its maximum. Many studies have investigated the phytotherapeutic properties of viscum grown on different species of trees. However, studies on Romanian viscum are relatively few and refer mainly to the antioxidant and antiproliferative activity of mistletoe grown on Acer campestre, Fraxinus excelsior, Populus nigra, Malus domestica, or Robinia pseudoacacia. This study reports the first complete low-molecular-weight metabolite profile of Romanian wild-grown European viscum. A total of 140 metabolites were identified under mass spectra (MS) positive mode from 15 secondary metabolite categories: flavonoids, amino acids and peptides, terpenoids, phenolic acids, fatty acids, organic acids, nucleosides, alcohols and esters, amines, coumarins, alkaloids, lignans, steroids, aldehydes, and miscellaneous. In addition, the biological activity of each class of metabolite is discussed. The development of a simple and selective phyto-engineered AuNPs carrier assembly is reported and an evaluation of the nanocarrier system's morpho-structure is performed, to capitalize on the beneficial properties of viscum and AuNPs. [ABSTRACT FROM AUTHOR]

The mass spectra and decay properties of B and B s mesons are obtained using the nonrelativistic potential model by applying the variational approach. The quark–anti-quark potential used in our model consists of a Hulthen potential and a confining linear potential. The hyper-fine interaction is introduced to obtain the splittings of the spin-singlet and triplet states, while the spin–orbit and tensor interactions provide the fine structure splittings. The model parameters and the wave functions that reproduce the mass spectra are used to investigate the decay properties of B and B s mesons. The mass spectra of B and B s mesons have been enhanced using coupled channel effects. [ABSTRACT FROM AUTHOR]