Spectroscopic Methods Research Articles

Some New Bis-(1,2,4-Triazole) Compounds: Synthesis, Characterization and Urease Enzyme Inhibition

In this study, thiosemicarbazide derivatives (2a-c) were obtained from the reaction of acetohydrazide derivative 1,2,4-triazole compound (1) with methyl isothiocyanate, phenyl isothiocyanate, and 4-methylphenyl isothiocyanate compounds, respectively. Then, by intramolecular cyclization of 2a-c compounds, bis-(1,2,4-triazole) compounds (3a-c) were synthesized. The synthesized compounds' chemical structures were verified using FT-IR, 1H-NMR, and 13C-NMR spectroscopic methods. In addition, the urease enzyme inhibition of the synthesized compounds was evaluated using the Weatherburn method in vitro. All newly synthesized compounds showed urease enzyme inhibition in the range of 15.00 ± 0.10 to 16.00 ± 0.25 IC50 (µg/mL) compared to standard thiourea (IC50 = 15.75 ± 0.15 µg/mL).

NON-INVASIVE FORENSIC EXAMINATION OF INSCRIPTIONS IN A HISTORICAL DOCUMENT AS AN ATTEMPT TO EVALUATE THE DIVERSITY OF THE COMMERCIAL OFFER OF INKS

In the history of the German state, the world-wide economic crisis (1929-1939) probably also had an impact on the availability of inks. The research aimed to find out whether it is possible to discriminate between inks and determine the prevalence of ink manufacturers in a specific area, which, in statistical terms, could provide insight into the development of regional ink producers. The research covered selected inscriptions in ink written in a Diary from a small geographical area. Ink examination was carried out using non-invasive VIS-NIR and RS spectroscopic methods involving a statistical approach. The obtained results allowed effective discrimination of the inks and divided them into several groups. Research has shown that iron-gall inks from several ink manufacturers were used to prepare the entries in the Diary. It cannot be ruled out that the differences in individual inks resulted from technological changes in their production process. Additionally, the research revealed a multitude of entries made with iron-gall inks, which may testify to the development of small-scale production of iron-gall inks confined to one geographical area. This type of historical document may constitute a forgery in whole or in specific parts of the inscriptions executed to falsify significant facts, therefore it is an object of interest of forensic science. The non-invasive VIS-NIR and RS spectroscopic methods supported by statistical approach should continue to develop to become an alternative and reliable solution offering great potential in forensic examination of inks.

Comprehensive analysis of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies, molecular dynamics, and MMPBSA

This study examines the features of 2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole (DN1HP) in terms of its structure, vibrations, electronic transition properties, biological activity, and thermodynamic characteristics. X-ray single crystal structure solved and analysed. With the use of spectroscopic methods like FT-IR and UV–vis, the compound has been described. These experimental findings were contrasted with information derived from DFT (B3LYP) computations with the basis set 6–311++G(d,p). Vibrational allocations and Potential energy distribution(PED) were computed after optimizing the DN1PH compound's shape. The outcome of every experiment matched the values predicted by theory. To further investigate the reactivity, stability and biological activity of the titular molecule, calculations were made for the electrophilicity index (3.053), energy gap (3.789 eV), EH (−5.2962 eV), and EL (−1.5069 eV). To determine the compound's electrophilic and nucleophilic locations, a Molecular electrostatic potential (MEP) diagram was established. Molecular docking experiments have demonstrated the potential of the molecule in question as an anti-HIV medication. The binding energies of the drug to the proteins 3MLU, 3QEG, 5DHZ, and 3MLY are −5.86, −5.04, −5.01 and −4.97 kcal/mol, respectively. To further investigate the relationship and reliability of the protein (3MLU) with DN1HP, molecular dynamics (MD) simulators were utilized

Hydrogen bonding in 2,2,2-trifluoroethanol.

2,2,2-Trifluoroethanol (TFE) is known as a membrane mimetic solvent. The IR spectrum, 1H NMR spectrum, 13C NMR spin‒lattice relaxation times (T1), and nuclear Overhauser effect (NOE) data are consistent with extensive hydrogen bonding in TFE, but do not lead to structural features of the hydrogen bonding. Hence, DFT computations were carried out. The results predict the existence of a set of H-bonded dimers and trimers. The bond lengths and dihedral angles in these complexes are obtained, together with their dissociation energies. Computations were also performed for the geometry of the two conformers of the isolated monomer. The structure of one of the dimers consists of a 7-member cyclic fragment with a free CF3CH2 side chain. One set of the trimer structures involves the OH of a third monomer H-bonding to one of the F atoms in the CF3 group of the side chain of this dimer, thereby creating three trimer isomers. A fourth trimer cluster is formed from three monomers in which three OH∙∙∙O bonds create a cyclic fragment with three CF3CH2 side chains. The high dissociation energy (with respect to three monomers) indicates the high stability of the trimer complexes. The structural features of the trimer complexes resemble the structure of a conventional liquid crystal molecule and are postulated to resemble the latter in properties and function in solution, but at a much shorter timescale because of the noncovalent bonding. This hydrogen bonding phenomenon of TFE may be related to its function as a membrane memetic solvent. Initially, IR and NMR spectroscopic methods were used. Standard procedures were followed. For the computations, a hybrid DFT method with empirical dispersion, ωB97X-D, was used. The basis set, 6-311++G**, is of triple-ζ quality, in which polarization functions and diffuse functions were added for all atoms.

Sialic acid detection and theranostic activity of phenylboronic acid-based fluorescent probe in human colorectal adenocarcinoma HT-29 cells

A new probe, 4-(((3′,6′-bis(diethylamino)-3-oxospiro[isoindoline-1,9′-xanthen]-2-yl)imino)methyl)phenyl)boronic acid (R4B) was prepared by facile condensation of 4-formylphenylboronic acid and rhodamine B hydrazide. R4B was characterized by spectroscopic methods and single crystal X-ray diffraction. The sensor R4B solution turned pink and emitted orange fluorescence only in the presence of sialic acid but remained colorless and non-fluorescent otherwise. The sugar recognition performance was investigated via UV–vis and fluorescence spectroscopic studies. Our results revealed that R4B has good affinity and selectivity for sialic acid over common monosaccharides, with a detection limit as low as 10−7 M. Furthermore, R4B selectively inhibited growth of human colorectal adenocarcinoma HT-29 (IC50 <20 µM) without significant cytotoxicity to normal human colon fibroblasts CCD-18Co. Treatment with R4B suppressed HT-29 colony formation via mitochondrial apoptosis in a time-dependent manner. Cellular imaging studies also revealed the ability of R4B as a fluorescence dye to detect intracellular sialic acid and showed mitochondria-tracking ability in HT-29 cells. In summary, R4B is a potential theranostic for the detection of intracellular sialic acid during the early incubation period, followed by induction of cancer apoptotic cell death at a later treatment point.

A novel green synthesis of silver nanoparticles from Anisosciadium seeds extract as sensitive fluorescent nanosensors for determination of esomeprazole and lansoprazole in dosage forms and human plasma

This study introduces a novel and eco-friendly method for the spectrofluorimetric determination of two important anti-GERD drugs, esomeprazole and lansoprazole. The study depends on synthesis of silver nanoparticles from Anisosciadium seeds extract as a reducing agent, for the first time. The synthesized silver nanoparticles were characterized by applying various microscopic and spectroscopic methods, including Fourier Transform Infrared, High Resolution Transmission Electron Microscopy, Energy-Dispersive X-Ray Analysis, Dynamic Light Scattering technique, Ultraviolet–Visible spectrophotometry, and spectrofluorimetry. The produced silver nanoparticles demonstrated an emission band at 311 nm if excited at 222 nm, and showed powerful blue fluorescence when exposed to UV light. The obtained silver nanoparticles were employed as fluorescent nanoprobes for the determination of esomeprazole and lansoprazole spectrofluorimetrically, depending on their quenching of the native fluorescence of silver nanoparticles quantitatively. This study is the first spectrofluorimetric strategy for the determination of the investigated medications with the use of silver nanoparticles without the requirement for any pre-derivatization stages or large volumes of organic solvents. As investigated medications don’t display native fluorescent characteristics; the importance of the presented method increases. The suggested study demonstrated excellent linearity over the ranges of 1.0–10.0 μg/mL and 0.1–1.0 μg/mL with detection limits of 0.17 μg/mL and 0.015 μg/mL for esomeprazole and lansoprazole, respectively. The presented study was employed for the determination of esomeprazole and lansoprazole in human plasma samples and dosage forms with low % relative standard deviation and high % recoveries values. Greenness profile of the suggested method was assessed utilizing two various metrics, including Green Analytical Procedure Index (GAPI) and Analytical GREENNESS metric approach (AGREE), verifying lower environmental impact of the method and excellent eco-friendliness. The proposed strategy was validated in accordance with International Council for Harmonization(ICH) Q2 (R2) guidelines.

Use of chromatography, spectroscopy and chemometrics for evaluation of cold-pressed oils

The recent increase in imitation and adulteration in food requires the control of cold-pressed oils in the market. The cold-pressed oils of these seeds (coconut, Nigella sativa, flaxseed, sesame seed) contain essential fatty acids and the fatty acids and sterol compositions are the most essential features that distinguish these oils. Chromatography and spectroscopy methods were applied in this study. Fingerprints of four reference materials obtained from coconut, black cumin, flaxseed, and sesame were determined using FTIR and Raman spectroscopy, and their fatty acids and sterol compositions were determined using GC-FID. The spectroscopic and chromatographic results of 20 cold-pressed oils supplied from the market were compared with these reference oils. Results showed differences in the values of sterol and fatty acid compositions between the reference oils and the oils supplied from the market. In the Raman and FTIR spectroscopy method, spectra describing the chemical structure of oils as fingerprints were obtained, and these spectra supported the differences in GC-FID results. The study results show that the chromatographic and spectroscopic methods are references for each other and provide information about whether the oils offered for sale in the market differ from reference oils and each other.

Heme‐Enzymatic Biocatalysis for C−C or C−N Bond Formation

AbstractThe C−C or C−N bond formation is critical in the synthesis of pharmaceuticals and other value‐added products; however, traditional metal‐catalysed synthesis has brought about environmental and resource issues. A plethora of engineered heme‐dependent enzymes, such as cytochrome P450, have exhibited enormous potential in biocatalysis for C−C or C−N bond formation. With the development of computational and spectroscopic methods, the mechanisms underlying heme‐catalysed C−C or C−N bond formation have been extensively investigated. In the presence of carbene or nitrene precursor, an active iron porphyrin carbene (IPC) or iron porphyrin nitrene (IPN) is formed, which subsequently reacts with a second substrate to form new C−C or C−N bonds. Apart from the widely studied IPC/IPN‐facilitated catalytic pathway, halide‐initiated radical cyclization pathway and Cpd‐I‐catalysed diradical pathway have also been proposed. These mechanistic insights have enabled rational engineering and de novo design of heme enzymes. This review summarises recent mechanistic advances in heme enzymatic C−C or C−N bond formation and presents successful applications of mechanism‐based enzyme design. It would shed light on the development of tailored biocatalysts for the synthesis of complex but valuable industrial products.

Synthesis, Computational Studies, and Biological Evaluation of Sulpha-methoxazole-Based Schiff Bases as Antimicrobial Agents

Background: Sulphamethoxazole-based Schiff-base compounds display poten-tial antibacterial and antifungal activity. Sulphamethoxazole is considered to be a versatile pharmacophore that can be utilized for designing and developing numerous bioactive lead compounds. In this work, some new sulphamethoxazole-based Schiff base compounds were synthesized, which are expected to possess antimicrobial activity, making them potentially useful for treating microbial infections. Objective: Concerning issues of drug resistance in presently available drugs, this study aimed to synthesize new sulphamethoxazole-based Schiff bases and evaluate their antimi-crobial activity. Methods: New sulphamethoxazole-based Schiff bases were synthesized by condensing sul-phamethoxazole with various acetophenones in methanol in the presence of glacial acetic acid. The synthesized compounds were characterized using various techniques, such as TLC, melting point, IR, NMR, and mass analysis. The computational properties of the com-pounds were also assessed using online software programs, and the similarity of the target compounds was also calculated as compared to sulphamethoxazole and clotrimazole. The antimicrobial activity of the target compounds was tested against Bacillus subtilis (Gram-positive), Escherichia coli (Gram-negative), and Candida albicans. Results: The target compounds (3a-f) were successfully synthesized and characterized by spectroscopic and analytical methods. The results of computational properties, similarity, and antimicrobial activity against B. subtilis, E. coli, and C. albicans of new sulphamethox-azole-based Schiff bases showed significant antimicrobial potential. result: The results of computational properties, similarity and antimicrobial activity against B. subtilis, E. coli and C. albicans of new sulphamethoxazole based Schiff bases showed significant antimicrobial potential. Conclusion: The synthesized new Schiff bases, particularly compound 3c, exhibited prom-ising antimicrobial activity and good physicochemical properties as compared to standard drugs, indicating their potential for further development as antimicrobial agents.

Silver induced self-assembly of a rhodanine derived reversible fluorescent chemosensor: Applications in smart-phone color assist app, logic gate, real sample analysis and bio-imaging

An innovative chemosensor, Rhodanine-appended benzaldehyde (RB), was developed and analyzed using spectroscopic methods to detect silver ions (Ag+) in a THF–H2O buffer solution via fluorimetry. The RB probe exhibited low fluorescence due to C-N free rotation and inhibition of electron transfer. However, interaction with Ag+ ions resulted in a noteworthy redshift of approximately 6 nm and increased fluorescence intensity owing to the chelation-enhanced fluorescence (CHEF) effect, which hindered the Intramolecular Charge Transfer (ICT) process. The binding ratio between RB and Ag+ ions was determined to be 2:1 using the job plot method. The association constant (Ka) was calculated to be 4.84 × 105 M−1 and further confirmed through ESI-TOF spectroscopic and DFT analyses. The limit of detection (LOD) and quantification (LOQ) for RB in binding with Ag+ ions were found to be 1.7 × 10−8 M and 5.4 × 10−8 M, respectively. Additionally, the color changes of RB when binding with Ag+ ions were effectively leveraged in an RGB-assisted smartphone color analysis app for precise sample analysis for Ag+ ion detection. Most importantly, the RB probe’s ability to detect silver ions in the E. coli pathogen was successfully demonstrated, providing reassurance about its practical application, using a confocal scanning electron microscope via the green channel.

Chromium (III) ion determination and speciation in honey & hardaliye samples using magnetic solid-phase extraction and FAAS

ABSTRACT Cr (III) is an essential element for maintaining glucose, lipid, and protein metabolism in mammals. Removal/recovery of such heavy metals is crucial. For this purpose, dendrimer-based novel magnetic nanoparticles to enrich Cr (III) were synthesized and characterized by spectroscopic methods such as SEM-EDX, TEM, FT-IR, XRD, and VSM. The optimum parameters such as pH, eluent type-concentration, adsorbent amount, and time, which are important in the recovery of Cr (III) with solid magnetic-based nanoparticles (MNPs), were determined by flame atomic absorption spectroscopy. After the enrichment of Cr (III) with MNPs, the device’s detection power enhancements were increased by 8653 ± 145 times. The optimum conditions obtained for Cr (III) ions with MNPs were successfully applied to water, honey, and hardaliye samples. Furthermore, the reusability results of the MNPs were determined to be approximately 99% for Cr (III) up to the 10th use.

Phenolic Acids Derivatives from Meehania Fargesii with Anti-inflammation Effects.

Utilizing systematic plant chemistry separation techniques, two previously unreported phenolic acids (1-2) and eighteen (3-20) phenolic acids were isolated from 70% ethanol extract of Meehania fargesii var. radicans (Vaniot) C.Y.Wu. The structures of the unreported compounds were determined using spectroscopic methods, including 1D and 2D NMR, ECD, and HR-ESI-MS. The activity of all isolated phenolic acids was evaluated for their ability to inhibit nitric oxide (NO) production in RAW264.7 cells activated by lipopolysaccharide (LPS). Among the isolated compounds, compounds 1 and 19 exhibited significant inhibitory activity against NO production in RAW264.7 cells, with higher concentrations being more active than the indomethacin, without displaying cytotoxicity. This study provides a basis for the application and development of M. fargesii and the discovery of natural anti-inflammatory drugs.

Sorbents based on foamed phosphate glass for collecting petroleum oil products from contaminated soils and water surfaces

Relevance. The need to clean from pollution soils and water areas contaminated with oil and chemical industry wastes. Physico-chemical methods are one of the effective ways of cleaning, provided that sorbents are applied in time to collect contaminants from the surface of water areas and landscapes. Sorption is the most efficient and cost-effective method for relatively small scale pollution. Despite the variety of existing sorbents, in most cases when cleaning up accidental spills, first of all, economic benefits and oil capacity value of the sorbent are guided. However, such essential criteria as: 1) main purpose (type of polluted surface and nature of pollution); 2) physical and chemical properties, including structural characteristics and acid-base adsorption centers; 3) peculiarities of oil or other pollutants adsorption. Taking into account these factors, it is possible to develop and improve the formulation of sorbents based on phosphate foams. Introduction of various modifying additives into material composition is likely to expand their field of application. Aim. Development of formulation and technological features of obtaining new phosphate sorbents in relation to their intended purpose: for collecting oil and petroleum product spills from soil or water surfaces. Methods. Gravimetric, microscopic spectroscopic, statistical and comparative methods. Results and conclusions. The authors have compared sorbents no. 1 and 2 in terms of physical and chemical properties, morphology and cleaning efficiency. Based on our laboratory studies, we concluded that sorbent no. 1 is better suited for sorption from aqueous surfaces and sorbent no. 2 is better suited for soil cleaning. Both sorbents have the potential to improve their technological properties. This allows refining the formulation of these materials with further testing in laboratory and field conditions, for example, at oil spill sites. For this purpose, it is possible to change the material composition using a different foaming agent, applying modifying additives and varying the temperature mode of firing. Development of new compositions and methods of sorbent foaming will make it possible to select optimal characteristics for each type of contamination. The author proposed as well to create phosphate biosorbent obtained by immobilization of fungi and bacteria on the surface of highly porous carrier. In this case, after sorption of pollution, adsorbed substances will undergo biodegradation with the formation of safe products, and the sorbent will perform the role of fertilizer.

Skeleton Rearranged and Oxygenated ent‐Rosane Diterpenoids with Antiadipogenic Activity from Euphorbia milii

Comprehensive SummaryFive unreported and oxygenated ent‐rosane diterpenoids (ent‐RDs), Euphomillanols A—E (1—5), were isolated from Euphorbia milii. Among them, compounds 1 and 2 are unprecedented 7/7/6‐fused tricyclic 5,10‐seco‐ent‐RDs and possess a unique 11‐oxabicyclo[4.4.1]undeca‐1(10),5‐diene moiety, while 3 is characterized by a 1‐methyl‐6‐oxabicyclo[3.2.1]oct‐2‐ene motif of ring A. Their structures with absolute configurations were unambiguously determined by the extensive spectroscopic methods, X‐ray crystallography, and ECD calculation. Putative biosynthetic pathways for compounds 1—3 are proposed. All compounds exhibited antiadipogenic effects in 3T3‐L1 adipocytes, and the most potent compound 4 showed an EC50 value of 3.92 μmol/L with low cytotoxicity (IC50 &gt; 89.54 μmol/L).

Synthesis, biological evaluation and molecular modeling studies of methyl indole-isoxazole carbohydrazide derivatives as multi-target anti-Alzheimer’s agents

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder that affects the elderly population globally and there is an urgent demand for developing novel anti-AD agents. In this study, a new series of indole-isoxazole carbohydrazides were designed and synthesized. The structure of all compounds was elucidated using spectroscopic methods including FTIR, 1H NMR, and 13C NMR as well as mass spectrometry and elemental analysis. All derivatives were screened for their acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitory activity. Out of all synthesized compounds, compound 5d exhibited the highest potency as AChE inhibitor with an IC50 value of 29.46 ± 0.31 µM. It showed significant selectivity towards AChE, with no notable inhibition against BuChE. A kinetic study on AChE for compound 5d indicated a competitive inhibition pattern. Also, 5d exhibited promising BACE1 inhibitory potential with an IC50 value of 2.85 ± 0.09 µM and in vitro metal chelating ability against Fe3+. The molecular dynamic studies of 5d against both AChE and BACE1 were executed to evaluate the behavior of this derivative in the binding site. The results showed that the new compounds deserve further chemical optimization to be considered potential anti-AD agents.

New prospective insecticidal agents based on N-(arylcarbamothioyl)arylmide derivatives against Spodoptera frugiperda: Design, Synthesis, Toxicological, Biological, Biomedical Studies and Antibacterial Activity.

In this work, a novel series of N-(arylcarbamothioyl)arylmide) 2-11 were synthesized by treating One-Pot three-multicomponent of Aroyl chloride ammonium isothiocyanate and amine compounds under refluxing conditions. Using spectroscopic methods, the chemical structure of the novelty developed compounds were investigated. After five days, the proposed derivatives' insecticidal bioassay was assessed using the median lethal concentration (LC50) against the second & fourth larvae of Spodoptera frugiperda as toxicity agents. The findings showed that, to varying degrees, every tested substance exerted insecticidal effects on S. frugiperda larvae in both of their instars. Compound 9 was the most poisonous of them all, having an LC50 against larvae in their second and fourth instars of 60.45 and 123.21 mg/L, respectively. Additionally, a few biological and biochemical characteristics of the substances that were generated in a lab setting were also looked at. Furthermore, this work discusses how to discover novel compounds that may one day be employed as insecticidal agents. Finally, all the designed components were monitored for their antibacterial effectiveness toward both Gram-positive & Gram-negative bacteria.

Synthesis, Characterization, Biological, ADMET, and Molecular Docking Studies of Transition Metal Complexes of Aminopyridine Schiff Base Derivative

Abstract1,2‐diphenylethane‐1,2‐diylidene)bis(azanylylidene))bis(pyridine‐3‐thiol) ligand was synthesized by refluxing 2‐aminopyridine‐3‐thiol with benzil in 2 : 1 molar ratio. Manganese(II), Cobalt(II), Nickel(II) and Copper(II) were also synthesized using the same method. All the compounds were characterized employing various analytical and spectroscopic methods, including melting point determination, molar conductance, magnetic moment measurement, 1H‐NMR, FTIR, mass spectrometry, EPR, and UV‐Visible spectroscopy. The antimicrobial potential of ligand and its complexes was assessed against B. subtilis, S. typhi, A. flavus, and M. phaseolina using the well‐diffusion method. Gentamycin and Amphotericin B were used as standard reference drugs. The complexes revealed more potent antimicrobial action than the ligand. Molecular docking studies were performed using crystal structures of B. subtilis, and A. flavus receptor proteins. In silico studies suggested the druglikeness potential of the synthesized compounds. The Nickel(II) complex showed superior biological efficacy based on the experimental and computational results.

The Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain

AbstractThe synthesis and structural details of a mixed-ligand Cu(II) coordination compound, specifically catena-poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] 1, are reported. The title compound was synthesized utilizing a solvothermal method by employing dicyanamide, 1,10-phenanthroline-5,6-dione (phendione) and copper(II) sulfate pentahydrate (CuSO4•5H2O) as the starting materials. The title compound was characterized by standard analytical and spectroscopic methods. The 3D structure was determined by single-crystal X-ray diffraction. Examination of the supramolecular interaction patterns indicates that the stability of the ladder structure is achieved by the bridging dca anions and the presence of weak hydrogen-bonding contacts, specifically C-H···O and C-H···N bonds, as well as C-O/N···π interactions. These interactions together contribute to the formation of a ladder-type infinite chain structure. The generated structure has been theoretically investigated with Hirshfeld surface analysis, QTAIM and NCI analysis to reveal the interaction energies and bonds present inside and between molecules. The non-covalent interactions present in the crystal structure were further investigated theoretically, with particular attention to the cooperative C ≡ N···π(py) and N···π(hole) interactions involving the dicyanamide ligand and nitrile moieties in the compound. The solid-state stability of compound 1 appears to be strongly influenced by the cooperative effect of H-bonding interactions as well as the C ≡ N···π(py) and N···π(hole) contacts, as confirmed by theoretical calculations. Graphical Abstract Synthesis, Structure and Theoretical Calculations of a Unique Ladder Chain Containing the Dicyanamido Ligand (dca), Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2Units and Having µ1,3-dca Bridges along the Chain. One sentence essence: catena-poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] is a unique ribbon ladder, infinite chain structure with two differently bridged dicyanamide anions

Dentatacid A: An Unprecedented 2, 3-Seco-arbor-2, 3-dioic Triterpenoid from the Invasive Plant Euphorbia dentata, with Cytotoxicity Effect on Colon Cancer.

Euphorbia dentata Michx. is an invasive plant species in China, known for its toxicity and potential to reduce crop yields, posing numerous threats. To gain a deeper understanding of this invasive plant, phytochemical methods were employed to isolate 13 terpenoids (1-11, 19, 20) and 7 sterols (12-18) from the ethanol extract of E. dentata, identifying one new compound and 19 known compounds. Within spectroscopic methods such as NMR, HR-ESI-MS, and ECD, the structures and absolute configurations of these compounds were established. Among them, dentatacid A (11) possesses an unprecedented 2, 3-seco-arbor-2, 3-dioic skeleton within the potential biosynthetic pathway proposed. Dentatacid A also exhibited excellent anti-proliferative activity against the HT-29 (human colorectal adenocarcinoma) cell line, with an IC50 value of 2.64 ± 0.78 μM, which was further confirmed through network pharmacology and molecular docking. This study significantly expands the chemical diversity of E. dentata and offers new insights into the resource utilization and management of this invasive plant from the perspective of natural product discovery.

SOLUBILITY POLYTEREME OF THE SYSTEM AMMONIUM SULPHATE - MAGNESIUM CHLORATE DEFOLIANT - WATER

The mutual influence of components in an aqueous system consisting of ammonium sulfate and magnesium chlorate defoliant was studied in a wide concentration range at a temperature of -27.0 to 4.5°C. On the state diagram of the system, the fields of crystallization of ice, magnesium chlorate hexahydrate, ammonium sulfate, and the compound (NH4)2SO4 ∙ 2NH4CIO3 ∙ 2MgSO4 ∙ H2O are delimited, which was identified and characterized by chemical, X-ray phase, thermal, and IR spectroscopic methods of analysis.