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A new organic and nonlinear optical material namely (4-chlorophenyl) (4-hydroxypiperidin-1-yl) methanone [HPCP] was synthesized from the mixture of 4-hydroxypiperidiene, triethylamine, and 4-chlorobenzoyl chloride by solution growth technique. The 3D structure of the title crystal has been derived using the X-ray diffraction (XRD) spectrum. The compound was crystallized in the orthorhombic crystal system with non-centrosymmetric space group Pca21. Optical properties of the as-grown compound have been elucidated through 1H-NMR, UV-Visible, FTIR, and PL spectral studies. The melting point, stages of mass decay, and thermal stability of the synthesized material were obtained by TG/DTA thermal analysis. Vickers microhardness test was performed to comprehend its mechanical strength. The second harmonic generation (SHG) efficiency was estimated by employing Q-switched high energy, Nd: YAG the laser source, and the SHG efficiency was found to be 1.73 times that of KDP, the reference crystal. [ABSTRACT FROM AUTHOR]

In the present investigation, newly chalcones derivatives of flavonoids (E)-3-(2-chlorophenyl)- 1-(2-hydroxyphenyl) prop-2-en-1-one and 2-(2-chlorophenyl)-4H-chromen-4-one synthesized through the Claisen-Schmidt condensation reaction. The initial structure of the newly synthesized compounds have been verified by FT-IR, 1 HNMR, and 13C NMR spectroscopic methods. These two flavones were evaluated for their antibacterial activity using the Kuber agar well diffusion method on the bacterium Staphylococcus aureus and Escherichia coli. The results displayed that both compounds have superior antibacterial activity against bacteria, S. aureus and E. coli. [ABSTRACT FROM AUTHOR]

Bisphenol-C epoxy cinnamate (ECC) resin was synthesized by reacting 8.09 g epoxy resin of bisphenol-C, and 3.70 g cinnamic acid using 25 ml 1,4-dioxane as a solvent, and 1 ml triethylamine as a catalyst at reflux temperature for 1–6 h. Solid epoxy cinnamate is found to have excellent solubility in common organic solvents, 10.4–4.1 mg KOHg−1 acid values, and 303.0–426.0 mg KOH g−1 hydroxyl values. FTIR and 1HNMR spectral data supported the structure of ECC. Thermal polymerization of ECC followed by decomposition is supported by DSC exothermic (142.9°°C) and broad endothermic (300°°C) transitions. ECC followed three steps of degradation kinetics. The first step followed first-order (1.13) degradation kinetics, while the second (2.40) and the third (0.58) steps followed fractional-order degradation kinetics. The energy of activation for the second and third steps is more than 3 times that of the first step. The entropy change (ΔS*) for the first (− 176.3JK−1 mol−1) and third (− 84 JK−1 mol−1) steps are found large and negative, while it is positive for the second step (9.4 JK−1 mol−1). Jute-, Glass- and Jute-biomass-ECCS composites showed moderate to fairly good tensile strength, flexural strength, electric strength, and fairly good volume resistivity. J-ECCS and G-ECCS composites showed high water absorption tendency and excellent hydrolytic stability against water, 10% aq. HCl and 10% aq. NaCl and even in boiling water. The composites may be useful during natural calamities and under diverse environmental conditions. [ABSTRACT FROM AUTHOR]

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.

The interaction of benzimidazolium gemini surfactants viz. 1,3‐bis‐(1‐octylbenzimidazolium) propane bromide, simply represented as BG8, and 1,3‐bis‐(1‐decylbenzimidazolium) propane bromide (BG10) with an antibiotic drug cloxacillin sodium (CLX) was explored by surface tension measurements. Numerous interfacial parameters viz. minimum surface area per molecule (Amin ${{A}_{min}}$), maximum surface excess concentration (Γmax ${{\Gamma }_{max}}$), packing parameter (P) and thermodynamic parameters like Gibbs free energy of micellization (ΔGm0 ${{\Delta G}_{m}^{0}}$), enthalpy of micellization (ΔHm0 ${{\Delta H}_{m}^{0}}$) and entropy of micellization (ΔSmo) ${\Delta {S}_{m}^{o})}$ at different temperatures were observed. Steady‐state fluorescence has been done for comprehension of micro‐environment of the aggregates as well as to calculate the binding constants (Kb ${{K}_{b}}$) and Gibbs free energy change (ΔG). Dynamic light scattering results gave evidence regarding the size of aggregates of CLX‐BG complexes. Also, comparative studies by UV‐ visible, FTIR, 1HNMR, and viscometry have been done to further investigate the interaction of CLX with BG8/BG10 surfactants. [ABSTRACT FROM AUTHOR]

Introduction: Type 2 diabetes mellitus (T2DM) is a significant risk factor for the development of critical limb ischemia (CLI), the most advanced stage of peripheral arterial disease. The concurrent existence of T2DM and CLI often leads to adverse outcomes, namely limb amputation. Objective: To identify biomarkers for improving the screening of CLI in high-risk people with T2DM. Methods: We investigated metabolome profiles in serum samples of 113 T2DM people with CLI (n = 23, G2) and without CLI (n = 45, G0: no lower limb stenosis (LLS) and n = 45, G1: LLS < 50%), using hydrogen nuclear magnetic resonance (1H NMR) approach. Principle component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) were used to analyze 1H NMR data. Results: Twenty potential metabolites that could discriminate people with T2DM and CLI (G2) from non-CLI patients without LLS (G0) were determined in serum samples. The correct percent of classification for the PLS-DA model for the test set samples was 85% (n = 20) and 100% (n = 5) for G0 and G2 groups, respectively. Non-CLI patients with LLS < 50% (G1) were projected on the PCA abstract space built using 20 discriminatory metabolites. Eleven people with T2DM and LLS < 50% were prospectively followed, and their ankle-brachial index (ABI) was measured after 4 years. A promising agreement existed between the PCA model's predictions and those obtained by ABI values. Conclusion: The findings suggest that confirmation of blood potential metabolic biomarkers as a complement to ABI for screening of CLI in a large group of high-risk people with T2DM is needed. [ABSTRACT FROM AUTHOR]

Bisphenol-C epoxy crotonate resin was synthesized by reacting 8.09g epoxy resin of bisphenol-C, and 2.15g crotonic acid using 25 mL 1,4-dioxane as a solvent, and 1 mL triethylamine as a catalyst at reflux temperature for 1-6 h. Solid epoxy crotonate (ECCR) is highly soluble in common organic solvents. ECCR was characterized by its acid (24.5-1.5 mg KOH/g) and hydroxyl (504.5-678.4 mg KOH/g) values. The structure of ECCR is supported by FTIR and 1HNMR spectroscopic methods. A DSC endothermic transition at 229oC indicated melting followed by thermal polymerization of ECCR. ECCR is thermally stable up to 320oC and follows three-step degradation kinetics. The first step followed first-order degradation kinetics, while the second and third steps followed one-half-order degradation kinetics. High values of kinetic parameters suggested the rigid nature of the crosslinked resin. Jute-, Glass- and Jute-natural fiber-ECCR composites showed moderate tensile strength, flexural strength, electric strength, and volume resistivity due to the rigid nature and poor interfacial adhesion of the composites. J-ECCR and G-ECCR composites showed high water absorption tendency and excellent hydrolytic stability against water, 10% aq. HCl and 10% aq. NaCl and even in boiling water. Mechanical and electrical properties and water absorption tendency of the composites indicated their usefulness as low load-bearing housing and insulating materials. They can also be utilized in harsh environmental conditions. [ABSTRACT FROM AUTHOR]

In recent years, propolis has generated significant interest in traditional medicine. Its extraction is a necessary process that requires optimal conditions that strongly influence extraction yield, chemical composition, and biological activity. The current study sought to evaluate the possible effects of pulverized propolis extract (PP) extracted from water-based Turkish propolis (WBTP) extract at low temperatures (+ 4, -80, and - 196 °C) on extraction yield, total phenolic content (TPC), total flavonoid content (TFC), and antioxidant, antibacterial, enzyme inhibition, and DNA protective activities. The yield with the highest extraction efficiency was PP-196 (38.86%), while the PP-80 extract had the highest content of TPC (13.99 ± 0.03 mg GAE/g) and TFC (3.38 ± 0.01 mg QE/g). The HPLC-MS/MS of PP-80 extract showed the highest levels of chrysin (8708.28 µg/mL), o-coumaric acid (2939.24 µg/mL), caffeic acid (1734.35 µg/mL), kaempferol (909.61 µg/mL), p-coumaric acid (900.18 µg/mL), tamarixetin (850.10 µg/mL), morin (648.46 µg/mL), and trans-ferulic acid (619.26 µg/mL). 1 H NMR spectral analysis confirmed that the PP-80 and PP + 4 extracts exhibited high signal intensities for galangin, chrysin, ramnocitrin, genkwanin, tectochrysin, and 3-metoxycamherol. The WBTP extracts were found to be effective free radical scavengers (DPPH˙, ABTS˙+, O2˙−), and the PP-80 extract had a high adequate reducing power (p ˂0.05). PP-80 and PP-196 extracts had more significant inhibitory effects on acetylcholinesterase, butyrylcholinesterase, α-glucosidase, lipase, and tyrosinase than the standards (p ˂0.05). PP-196 extract was active against P. aeruginosa, S. enterica, E. faecalis, B. cereus, and L. monocytogenes. All extracts presented considerable DNA protection activity, ranging from 73 to 85%. These findings demonstrate that PP-80 and PP-196 extracts are rich in phenolic components and possess powerful biochemical properties, supporting their proven use as dietary supplements for human health. [ABSTRACT FROM AUTHOR]

The presence of endophytes in plants is undeniable, but how significant their involvement is in the host plant biosynthetic pathways is still unclear. The results reported from fungicide treatments in plants varied. Fungicide treatment in Taxus was found to decrease the taxol content. In Ipomoea asarifolia, Pronto Plus and Folicur treatments coincided with the disappearance of ergot alkaloids from the plant. In Narcissus pseudonarcissus cv. Carlton, a mixture of fungicide applications decreased the alkaloids concentration and altered the carbohydrate metabolism. Jacobaea plants treated with Folicur reduced the pyrrolizidine alkaloids content. There have not been any studies into the involvement of endophytic fungi on alkaloids production of Catharanthus roseus until now. Though there is a report on the isolation of the endophytic fungi, Fusarium oxysporum from C. roseus, which was reported to produce vinblastine and vincristine in vitro. To detect possible collaborations between these two different organisms, fungicides were applied to suppress the endophytic fungi in seedlings and then measure the metabolomes by 1HNMR and HPLC analysis. The results indicate that endophytic fungi were not directly involved in alkaloids biosynthesis. Treatment with fungicides influenced both the primary and secondary metabolism of C. roseus. The systemic fungicides Pronto Plus and Folicur caused an increase in loganin and secologanin levels. In contrast, control samples had higher level of catharanthine and vindoline. This means that fungicide treatments cause changes in plant secondary metabolism. [ABSTRACT FROM AUTHOR]

The biogenetic antecedents of flavonoids and isoflavonoids, which are abundant in plants, are chalcones. They have antimitotic, antimutagenic, and antitumor-promoting properties, as well as antibacterial, antiviral, anti-inflammatory, and hepatoprotective properties. Claisen condensation of 1:2 moles of 2,4-Diacetyl Resorcinol (DAR) and substituted aldehydes yielded novel bis-chalcones, which were characterized by 1HNMR, and 13C NMR. To determine whether these compounds have antibacterial activity, the disk diffusion method was performed. Microorganisms are Gram-positive and Gram-negative. [ABSTRACT FROM AUTHOR]

A greener approach one-pot reaction of (2-oxo-2-phenyl-ethyl sulfanyl)-acetic acid with chalcones in presence of a base to afford an unexpected (5-Benzoyl-2-hydroxy-2,4-6-triphenylcyclohexyl)-phenyl-methanone product. The reaction proceeds via sequential double Michael addition-aldol reaction mediated three consecutive C-C bonds are formed in one pot. The procedure has a short reaction time, easy workup, and moderate yield of products. The structure of all synthesized compounds was determined by using 1HNMR and 13CNMR Spectral analysis. [ABSTRACT FROM AUTHOR]

Amorphous solid dispersions (ASDs) function in part via a "parachute effect", i.e., polymer-enabled prolonged drug supersaturation, presumably through drug-polymer interactions in the liquid state. We aim to expand the utility of liquid state nuclear magnetic resonance ( 1 HNMR) to streamline polymer selection for ASDs. Our hypothesis is that strong molecular interactions between polymer and drug in 1 HNMR anticipate reduced precipitation kinetics in supersaturation studies. For three drug-polymer pairs (i.e., etravirine with each HPMC, HPMCAS-M, and PVP-VA), 1 HNMR findings were compared to more common supersaturation studies. Drug-polymer interactions were assessed by saturation transfer difference NMR (STD-NMR) and T 1 relaxation time. 2D- 1 H NOESY experiments were also performed. Supersaturation studies involved precipitation inhibition using the solvent-shift methodology. The results from STD-NMR and T 1 relaxation time indicate etravirine bound preferably to HPMCAS-M > HPMC ≫ PVP-VA. STD-NMR and T 1 relaxation time yielded insight into which fragments of etravirine structure bind with HPMCAS-M and HPMC. The strong interactions from STD-NMR and T 1 relaxation time changes indicated that HPMCAS-M and HPMC, but not PVP-VA, are suitable polymers to maintain etravirine supersaturation and inhibit drug precipitation. 2D- 1 H NOESY results corroborate the findings of STD-NMR and T 1 relaxation time, showing that etravirine interacts preferably to HPMCAS-M than to PVP-VA. Supersaturation studies using solvent-shift technique corroborated our hypothesis as predissolved HPMCAS-M and HPMC, but to a less extent PVP-VA, markedly promoted etravirine supersaturation and inhibited drug precipitation. Supersaturation studies agreed with STD-NMR and T 1 relaxation time predictions, as HPMC and HPMCAS-M maintained etravirine in solution for longer time than PVP-VA. The results show promise of 1 HNMR to streamline polymer selection in a nondestructive and resource sparing fashion for subsequent ASD development.

As per the theory of traditional Chinese medicine (TCM), the liver and kidney dysfunction are important pathogenies for premature ovarian failure (POF). POF is a common gynecological disease that reduced the pregnancy rate. Electro-acupuncture (EA) is a useful non-pharmaceutical therapy that supposedly regulates the function of the liver and kidney in the treatment of POF with TCM. However, the underlying mechanism of EA in the treatment of POF has not been adequately studied through metabonomics with reference to the theory of TCM. Accordingly, we investigated the effect of EA on the liver and kidney metabolites in POF mice through metabolomics. POF mice were established via intraperitoneal injection of cisplatin. Both Sanyinjiao (SP6) and Guanyuan (CV4) were stimulated by EA for 3 weeks. The biological samples (including the serum and the ovary, liver, and kidney tissues) were evaluated by histopathology, molecular biology, and hydrogen-1 nuclear magnetic resonance (1HNMR)–based metabolomics to assess the efficacy of EA. 1HNMR data were analyzed by the orthogonal partial least squares discriminant analysis (OPLS-DA). The results revealed that EA was beneficial to ovarian function and the menstrual cycle of POF. Both the energy metabolism and neurotransmitter metabolism in the liver and kidney were regulated by EA. Notably, EA played an important role in regulating energy-related metabolism in the kidney, and the better effect of neurotransmitter-related metabolism in the liver was regulated by EA. These findings indicated that the ovarian functions could be improved and the metabolic disorder of the liver and kidney caused by POF could be regulated by EA. Our study results thus suggested that the EA therapy, based on the results for the liver and kidney, were related to POF in TCM, as preliminarily confirmed through metabolomics.

Nowadays, many individuals, whether healthy or diagnosed with disease, tend to expose themselves to various easily accessible natural products in hopes of benefiting their health and well-being. Mediterranean populations have traditionally used olive oil not only in nutrition but also in cosmetics, including skincare. In this study, the phenolic profile—composed of twelve compounds altogether, including the secoiridoids oleocanthal (OCAL) and oleacein (OCEIN)—of extra virgin olive oil (EVOO) from autochthonous cultivars from Croatia was determined using 1H qNMR spectroscopy and HPLC-DAD analysis, and its biological activity was investigated in melanoma cell lines. The EVOO with the highest OCEIN content had the strongest anti-cancer activity in A375 melanoma cells and the least toxic effect on the non-cancerous keratocyte cell line (HaCaT). On the other hand, pure OCAL was shown to be more effective and safer than pure OCEIN. Post-treatment with any of the EVOO phenolic extracts (EVOO-PEs) enhanced the anti-cancer effect of the anti-cancerous drug dacarbazine (DTIC) applied in pre-treatment, while they did not compromise the viability of non-cancerous cells. The metastatic melanoma A375M cell line was almost unresponsive to the EVOO-PEs themselves, as well as to pure OCEIN and OCAL. Our results demonstrate that olive oils and/or their compounds may have a potentially beneficial effect on melanoma treatment. However, their usage can be detrimental or futile, especially in healthy cells, due to inadequately applied concentrations/combinations or the presence of resistant cells. [ABSTRACT FROM AUTHOR]

The present work summarizes the synthesis of new sulfonamides and their N-substituted derivatives as possible agents for treating Alzheimer's disease. The synthesis was triggered by reaction of 1,4-benzodioxane-6- amine (1) with 4-bromobenzenesulfonyl chloride (2) in aqueous alkaline media to yield N-(2,3-dihydro-1,4- benzodioxin-6-yl)-4-bromobenzenesulfonamide (3), which was further treated with different alkyl/aralkyl halides (4a–4n) using N,N-dimethylformamide (DMF) as reaction medium in the presence of lithium hydride (LiH) as a base to yield N-alkyl/aralkyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-bromobenzenesulfonamides 5a–5n. The structures of all synthesized derivatives were confirmed by spectroscopic techniques including IR, 1H NMR and EI-MS. All the cholinesterase enzyme inhibitors are good agents for treating Alzheimer's disease. The inhibition activity of synthesized molecules was studied so as to assess their possible therapeutic effect on this disease. [ABSTRACT FROM AUTHOR]

Conventional biopolymers resembling synthetic polymers produced from microorganisms, polyhydroxyalkanoate (PHA) synthesized utilizing renewable resources have gained supreme attention recently. PHA accumulation within the microbial cell is an innate capability of bacteria to store carbon and energy when nutrient imbalance pertains. Gram positive Bacillus endophyticus capable of synthesizing PHA was focused in this study. Study focuses on the possibility of attaining high PHA yield in relation to the varying dissolved oxygen levels induced during production phase. There was a gradual increment in PHA production from 34.5 to 53.03% when cultivated in bioreactor that maintained least dissolved oxygen of 0.4 mg/L at 32 °C. The metabolic flux of organism was altered during oxygen stress brought by varying agitation rate and volume resulting in the accumulation of Nicotinamide Adenine Dinucleotide Hydrogen (NADH), which led to increase in the overall PHA production. PHA yield was found to be favored by decreasing the oxygen supply thereby inducing an oxygen stress environment. This report was the first one that was correlating the hypothesis that links PHA yield and oxygen stress condition during production phase. PHA produced was characterized by FTIR and 1HNMR spectra in which the presence of Polyhydroxybutyrate was confirmed. [ABSTRACT FROM AUTHOR]

Although graphene oxide (GO) nanosheets are widely used in different fields, the mechanism of their toxicity remains relatively unknown. NMR-based metabolomics was used to study in vivo time and dose-dependent toxicity of GO nanosheets in mice. Sixty serum samples from mice in four different time intervals including 24 and 72 h and 7 and 21 days after injection of 0-, 1-, and 10-mg/kg b.w. were analyzed based on 1HNMR spectra of each sample and multivariate methods. In comparison with the control group, 12 changed metabolites were identified in GO nanosheettreated mice groups. These metabolites are involved in steroid hormone biosynthesis and steroid biosynthesis pathways. It was seen that the time factor is more important than the dose factor and the groups were separated in a time direction, completely. We found that GO nanosheets has toxicity and can affect steroidal hormones. However, this study shows that after 21 days, the treated groups regardless of their GO nanosheet dose are very close to the control group. This means that in one step exposure to GO nanosheets, their toxicity diminished after 21 days. [ABSTRACT FROM AUTHOR]

Chromium (III) salicylate and Chromium (III) benzoate complexes were prepared using Chromium trioxide and different molar concentrations of salicylic and benzoic acid. Tertiary amyl alcohol and ethanol are used as a solvent. 1HNMR spectra of solid samples were recorded. 1HNMR spectra of metal complexes suggest that deprotonation of - COOH group took place, and the complex formed was not through the -OH of the acid. It confirms the coordination of the ligand to the metal ion through the carboxylic oxygen atom. [ABSTRACT FROM AUTHOR]

Preservatives are an inherent component of most cosmetic products on the market. Their presence ensures the durability of the product as well as appropriate properties and safety of use. The concentration of preservatives is strictly defined and regulated by legal standards. The aim of this study was a qualitative analysis of selected preservatives: parabens, 2-phenoxyethanol and benzyl alcohol in cosmetic samples using the ¹HNMR method, i.e. nuclear magnetic resonance, and evaluation of the suitability of this method for the above-mentioned purpose. Nine cosmetic products were analyzed, including toners, micellar waters and hair shampoos. Research has shown that ¹HNMR spectra are an excellent tool for identifying the presence of preservatives in cosmetic products. They enable quick verification of cosmetics in terms of the content of preservatives. [ABSTRACT FROM AUTHOR]

Objective(s): Malaria is an important parasitic disease with high morbidity and mortality in tropical areas. Resistance to most antimalarial drugs has encouraged the development of new drugs including natural products. Venom is a complex mixture of active pharmaceutical ingredients. The purpose of this study was to investigate the antimalarial activity of purified fractions of Naja naja oxiana. Materials and Methods: Lyophilized venom was purified with a Sephacryl S-200 HR column and the fractions lyophilized and inhibitory concentration 50% against Plasmodium falciparum 3D7 in vitro obtained. The 4th fraction was run on a Mono Q column, and activity against P. falciparum was detected by lactate dehydrogenase assay and purity by SDS PAGE. Large scale culture of the parasite was carried out with and without the active fraction on the ring stage for 48 hr. The parasites were collected and lyophilized and analyzed by 1HNMR. Chemometrics studies were performed using MATLAB, differentiating metabolites were identified by Human Metabolic Database, and metabolic pathways by the Metaboanalyst online package. Results: The active fraction from the ion exchange column had a 50% inhibitory concentration of 0.026 µg/ml on P. falciparum in vitro (PConclusion: The metabolites were succinic acid, l-glutamic acid, pyruvic acid, cholesterol, and NAD. The changes in the Krebs cycle and metabolism pathways of nicotinamide and pyruvate were noticeable.

The presence of endophytes in plants is undeniable, but how significant their involvement is in the host plant biosynthetic pathways is still unclear. The results reported from fungicide treatments in plants varied. Fungicide treatment in Taxus was found to decrease the taxol content. In Ipomoea asarifolia, Pronto Plus and Folicur treatments coincided with the disappearance of ergot alkaloids from the plant. In Narcissus pseudonarcissus cv. Carlton, a mixture of fungicide applications decreased the alkaloids concentration and altered the carbohydrate metabolism. Jacobaea plants treated with Folicur reduced the pyrrolizidine alkaloids content. There have not been any studies into the involvement of endophytic fungi on alkaloids production of Catharanthus roseus until now. Though there is a report on the isolation of the endophytic fungi, Fusarium oxysporum from C. roseus, which was reported to produce vinblastine and vincristine in vitro. To detect possible collaborations between these two different organisms, fungicides were applied to suppress the endophytic fungi in seedlings and then measure the metabolomes by 1HNMR and HPLC analysis. The results indicate that endophytic fungi were not directly involved in alkaloids biosynthesis. Treatment with fungicides influenced both the primary and secondary metabolism of C. roseus. The systemic fungicides Pronto Plus and Folicur caused an increase in loganin and secologanin levels. In contrast, control samples had higher level of catharanthine and vindoline. This means that fungicide treatments cause changes in plant secondary metabolism.

Carbamazepine (CBZ) is considered to be the preferred drug for fractional seizures and may also use in the prevention of primary generalized tonic–clonic seizures. The chelates of CBZ with Fe(III), Co(II), Ni(II), Cu(II), and Zr(IV) were designed and characterized on the basis of elemental analysis, FT‐IR, 1H NMR, UV‐visible, mass spectra, thermal analysis (TG, DTG, and DTA), molar conductivity, and magnetic moment. IR spectra emphasize that CBZ acts as a neutral bidentate ligand with metal ions through amide oxygen and amino nitrogen. UV‐visible spectra and magnetic moment demonstrate that all chelates have geometric octahedral structures. Complexes thermal behavior is systematically analyzed employing TG and DTA technicality. TG findings signalize that water molecules (hydrated and coordinated) are extracted the first and second phases, while CBZ ligand is splitted in the second and subsequent steps. From the DTA curves, the obtained data reflect that the degradation processes are endothermic or exothermic peaks. Assorted thermodynamic factors are calculated, and the results are explicated. Antimicrobial activity was examined against two Gram‐positive bacteria (Staphylococcus aureus and Bacillus subtilis) and two Gram‐negative bacteria (Escherichia coli and Pseudomonas aeuroginosa). Anti‐fungal efficacy of the compounds has been tested. The Co(II) complex was highly significant against the antifungal Candida albicans and significantly against Escherichia coli, Staphylococcus aureus, and Bacillus subtilis. [ABSTRACT FROM AUTHOR]

Supercritical fluids (SCFs) are the materials formed at the values of temperature and pressure, above its critical point. Some supercritical fluids can replace the toxic industrial solvents. Unique properties of the supercritical fluids especially supercritical carbon dioxide (scCO2) provide the various opportunities in the field of polymerization. The supercritical carbon dioxide (scCO2) is used as a monomer, reaction medium and catalyst for the synthesis of polymers. Various processes for the polymer synthesis have been discussed in this review article such as homogeneous polymerization, step growth polymerization, emission polymerization, dispersion polymerization and electrochemical synthesis of conducting polymers. The polymers can be readily separated from the reaction mixture as the particles or drops, in the presence of supercritical carbon dioxide (scCO2) during the polymerization. In this review, some applications including impregnation and supercritical dyeing, purification of polymers, polymer modifications and particle production has been evaluated to study the efficiency of super critical fluids on the polymer production. This article also demonstrates the effects of various parameters on the process of polymerization such as pH, temperature and pressure. Generally, by increasing the values of pH or the reaction media, the viscosity of prepared polymers tends to increase. The characterization techniques such as Fourier Transform Infrared (FTIR) spectroscopy, X-Ray Diffraction (XRD), 1H Nuclear Magnetic Resonance (1HNMR) and Differential Scanning Calorimetry (DSC) are also discussed for the determination of chemical arrangement, structure of polymers and functional groups. [ABSTRACT FROM AUTHOR]

Aim: Amide-linked amylose-based prodrugs were developed for colon-targeted release of mefenamic acid. Materials & methods: Activation of prodrug was studied spectrophotometrically, enzyme-linked immunosorbent assay appraised cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) inhibition at different concentrations of the prodrug, the behavior of prodrug under physiological conditions was monitored by scanning electron microscopy. Results: Prodrug was poorly activated in the enzyme-free simulated gastric media and simulated intestinal media (SIM) but preincubation in pancreatin followed by treatment in aminopeptidase containing SIM led to a significant activation of prodrug. Conclusion: Amide-linked amylose-mefenamic acid conjugates showed a slow release in simulated gastric media and a controlled release in SIM with pancreatin playing an important role in drug release.

Objective: Malignant pleural effusion (MPE) is a common complication of lung cancer with poor prognosis. Benign pleural effusion (BPE), such as tuberculous and pneumonic pleural effusion, usually has a good prognosis. Differential diagnosis between MPE and BPE remains a clinical challenge., Methods: 52 MPE, 93 BPE, and their corresponding serum samples were analyzed by hydrogen nuclear magnetic resonance ( 1 HNMR) based metabolomics., Results: The 1 HNMR study showed that some amino acids and betaine in MPE are significantly altered in pleural effusion and serum compared to BPE patients. Levels of serum glucose and glutamine have strong positive correlation with those in pleural effusion (r>0.6) for MPE patients. The area under the receiver operating characteristic curve (AUROC) values of metabolites in pleural effusion or serum were less than 0.805 in differentiating MPE from BPE. Improved an AUROC value of 0.901 was observed using pleural effusion-serum ratios of glutamic acid in differentiating MPE from BPE, which was further validated by 15 double-blind samples., Conclusions: Compared with BPE patients, amino acids and betaine in MPE are significantly altered in pleural effusion and serum. Pleural effusion-serum ratio of glutamic acid may contribute to the rapid diagnosis of MPE from BPE by 1 HNMR analysis., (© 2024 by the Association of Clinical Scientists, Inc.)

Present research work discloses new and novel synthesis of metal complexes (Fe, Cu, Zn, Sb and Sn) of 3, 4, 5-trihydroxybenzoic acid derivative containing aniline moiety with substitution at C-7 position of 3, 4, 5- trihydroxybenzoic acid in order to enhance its biological activities by coupling therapeutic values of transition metals as well. In vitro antibacterial and antifungal activities of these compounds has been performed by using agar diffusion method against different bacterial and fungal strains. The free radical scavenging assay was performed by using 2, 2- diphenyl-1-picryl-hydrazyl (DPPH). Cytotoxic action of compounds was assessed by utilizing the standard MTT (3-[4, 5-dimethylthiazole-2-yl]-2, 5-diphenyl-tetrazolium bromide) colorimetric assay. The structure of newly synthesized complexes were confirmed by using IR and 1HNMR spectral analysis. [ABSTRACT FROM AUTHOR]

Objective(s): Malaria is an important parasitic disease with high morbidity and mortality in tropical areas. Resistance to most antimalarial drugs has encouraged the development of new drugs including natural products. Venom is a complex mixture of active pharmaceutical ingredients. The purpose of this study was to investigate the antimalarial activity of purified fractions of Naja naja oxiana. Materials and Methods: Lyophilized venom was purified with a Sephacryl S-200 HR column and the fractions lyophilized and inhibitory concentration 50% against Plasmodium falciparum 3D7 in vitro obtained. The 4th fraction was run on a Mono Q column, and activity against P. falciparum was detected by lactate dehydrogenase assay and purity by SDS PAGE. Large scale culture of the parasite was carried out with and without the active fraction on the ring stage for 48 hr. The parasites were collected and lyophilized and analyzed by 1HNMR. Chemometrics studies were performed using MATLAB, differentiating metabolites were identified by Human Metabolic Database, and metabolic pathways by the Metaboanalyst online package. Results: The active fraction from the ion exchange column had a 50% inhibitory concentration of 0.026 µg/ml on P. falciparum in vitro (P<0.001) with molecular weight of 63 kDa by SDS-PAGE and no hemolytic activity. Metabolomics studies on the two groups with and without the fraction identified 5 differentiating metabolites and a number of related pathways. Conclusion: The metabolites were succinic acid, l-glutamic acid, pyruvic acid, cholesterol, and NAD. The changes in the Krebs cycle and metabolism pathways of nicotinamide and pyruvate were noticeable. [ABSTRACT FROM AUTHOR]

This study was a synthesis and diagnosis of the 3,3'-(disulfanediylbis(methylene)) bis(1, 4-bis(4-bromophenyl)azetidin-2-one) 2F. The compound was present through reaction 3,3'-Dithiodipropionic acid with the appropriate 4-bromo-N-(4-bromobenzlidene) aniline IF. The azetidin-2-one compound was diagnosed using the following spectral data: IR; ¹HNMR; 13CNMR and Mass spectroscopy. [ABSTRACT FROM AUTHOR]

Complexes of Ru(III), Pd(II) and Hg(II) of hydrazone ligand have been prepared and characterized by 1H NMR, IR, elemental analyses, electronic spectra, magnetic moment, molar conductance and thermal analysis(DTA/TGA) before and after γ-irradiation. The result of 1H NMR before and after γ-irradiation confirms that the intensity of the peaks after γ-irradiation is larger than before γ-irradiation. Meanwhile, results of infrared spectra proved that γ-ray enhanced the stability of irradiated compounds as compared to non-irradiated compounds. Thermal studies of these chelates before and after γ-irradiation stable that the complexes of Ru(III) and Pd (II) after γ-irradiation are more thermal show than Hg(II) complexes before and after γ-irradiation.

Background: Recently eosin B was shown to have an effect on the asexual stage of Plasmodium falciparum and in this study, its activity against gametocytes and changes in the culture medium metabolites were investigated using an¹HNMRbased metabolomics approach. Methods: In the Biochemistry Department of Pasteur Institute of Iran in 2017, parasites were cultured and gametocytogenesis induced by heparin and 5% hematocrit. Sexual stage parasites were tested by eosin B in 90 well plates and IC50 determined using Lactate Dehydrogenase assay. Gametocytes were treated by IC50 dose of eosin B and the medium collected in the two groups: with eosin B and controls and sent for 1HNMR spectroscopy. The spectra were analyzed on MATLAB interface and the altered metabolites in the culture medium and eosin-affected biochemical pathways were identified by Human Metabolome Database and Metaboanalyst website. Results: The results revealed eosin B had an effective gametocytocidal activity against P. falciparum. The significant metabolites changed in the medium were thiamine, Asp, Asn, Tyr, Lys, Ala, Phenylpyruvic acid, NAD+ and lipids. The main pathways identified were aminoacyl-tRNA biosynthesis, Phenylalanine, tyrosine and tryptophan biosynthesis, Alanine, aspartate and glutamate metabolism, Phenylalanine metabolism, Nicotinate and nicotinamide metabolism, and lysine degradation. Conclusion: Eosin B exhibited substantial gametocytocidal activity and affected important drug targets in the Plasmodium. [ABSTRACT FROM AUTHOR]

3-hydroxy benzoic acid is an organic chemical which can be obtained naturally as well as synthetically. The literature survey reveals its various biological properties viz. antimicrobial, antialgal, antimutagenic, antiestrogenic, hypoglycemic, anti-inflammatory, anti-platelet aggregating, nematicidal, antiviral, antioxidant etc. It is also reported to be used as a preservative in many drugs, cosmetic products, pharmaceuticals, food and beverages. Some derivatives of 3-hydroxybenzoic acid are found to possess direct action on Hbs molecules, inhibit acetic acidinduced oedema and used in the management of sickle cell disease. It also has wide applications in perfumery industries. In this paper, novel ester / hybrid derivative of 3-Hydroxy benzoic acid was synthesized and tested for its potential antibacterial activity. This combinatorial synthesis of novel 3-Hydroxy benzoic ester/hybrid derivative can be a useful approach to generate potent chemotherapeutic agents in developing new drug candidates. [ABSTRACT FROM AUTHOR]

Imidazoles and its derivatives, an important class of heterocyclic compounds, are of both biological and chemical interest, This study is concerned with the synthesis and characterization of 1,2,4-trisubstituted1H-imidazoles was prepared using one-pot and four components and identified these compounds using techniques IR, ¹HNMR, mass spectral. [ABSTRACT FROM AUTHOR]

Vanillic acid (4-hydroxy-3-methoxy benzoic acid) is a dihydroxybenzoic acid derivative used as a flavoring agent. It is used in the synthesis of various active pharmaceutical ingredients such as Etamivan, Modecainide, Brovanexine, Vanitiolide, Vanyldisulfamide etc. In this paper, novel ester / hybrid derivatives of vanillic acid were synthesized and tested for potential antibacterial activity. This combinatorial synthesis of novel vanillic ester / hybrid derivatives can be a useful approach to generate potent chemotherapeutic agents in developing new drug candidates. [ABSTRACT FROM AUTHOR]

Abstract The peculiar charge (CT) complex is synthesized by mixing the 1:1 ratio of the donor, imidazole (IZ) and acceptor, 3,5-dinitrobenzoic acid (DNBA) in ethanol at room temperature. The stoichiometry of the 1:1 proton transfer complex is obtained by using the Benesi-Hildebrand equation, which is used to determine the molar extinction coefficient (ε CT), formation constant (K CT) and the other physical parameters. The CT complex was investigated using various spectral techniques, such as UV–visible, FTIR, 1HNMR and powder XRD that confirm the formation of N+–H...O- bond between donor and acceptor. The Numerous thermodynamics parameters such as energy (E CT), Ionization potential (I D), resonance energy (R N), free energy (ΔĞ), oscillator strength (f) and transition dipole strength (μ EN) have been determined by using UV–visible spectroscopy. Structure of the synthesized CT complex has also been investigated by using X-ray crystallography. The formation of CT complex occurred by transfer of lone pair of electrons from donor to the acceptor through N +_ H... O− type of hydrogen bond and structure of the CT complex has been found to be monolclinic [(IZ)+(DNBA)-] as investigated by X-ray crystallographic and other studies. The thermal decomposition and mass loss of the CT complex were analyzed by TGA-DTA studies. The Hirshfeld surfaces of the CT complex have been mapped over a d norm , shape_index and curvedness range of −0.79 to 1.7, −0.99 to 1.0 and −4.0 to 4.0 respectively. Graphical abstract Dynamics of charge transfer in complex of acceptor-donor, single crystallography, absorption spectra, Hirshfeld surface analyses and Benesi-Hildebrand plots of CT complex. Image Highlights • Dynamics of charge transfer in complex of acceptor-donor was discussed. • The Benesi-Hildebrand equation was used to determine the stoichiometry of charge transfer complex. • Hydrogen bonding network and structure of charge transfer complex were determined by X-ray crystallography. • The crystalline nature of CT complex was investigated by Powder-XRD. • The Hirshfeld surfaces analyses of the CT complex have also been carried out. [ABSTRACT FROM AUTHOR]

• Lakadong turmeric contains the highest percentage of curcuminoids (10%). • Curcumin, desmethoxycurcumin, and bisdemethoxycurcumin were isolated and purified. • Repeated flash chromatography was used for isolation and purification. • Huge demand has been observed for high pure curcumin in the market. • The HPLC purity of all the isolated molecules was found to be more than 99.5% and throughly characterized by advanced analytical techniques. Lakadong turmeric has been outlined for its high content of curcuminoids across the globe. Three significant molecular markers are widely present in turmeric viz, curcumin, desmethoxycurcumin, and bisdemethoxycurcumin, and they are present very high amount in Lakadong turmeric. Curcuminoids have been reported for structural and spectrum similarity of 3 to 4 nm (432, 434, and 436 nm, respectively). Current purification methods are based on recrystallisation where it is difficult to get highly pure material and preparative methods associated with tedious separation with high cost. Lakadong turmeric has not been explored commercially since long time. No reports are available in the literature with highly pure reference materials with in-depth characterization data and purity assessment. Curcumin, desmethoxycurcumin, and bisdemethoxycurcumin were characterized using different analytical techniques viz, UV–Visible Spectroscopy, Fourier Transform Infrared Spectroscopy (FT-IR), Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), Proton Nuclear Magnetic Resonance (1HNMR), Carbon-13 Nuclear Magnetic Resonance (13CNMR), High-Resolution Mass Spectrometry (HR-MS) and Inductive Coupled Plasma Mass Spectrometry (ICP-MS). Purified 3 markers has shown High-Performance Liquid Chromatography-Diode Array Detector (HPLC-DAD) purity more than 99.5%. DSC the melting peaks of curcumin, desmethoxycurcumin and bisdemethoxycurcumin were observed at 168 °C, 165 °C, and 210 °C, respectively. These plant-based markers have high commercial potential as reference material for routine Quality Assurance and Quality Control (QAQC) in herbal industries. [ABSTRACT FROM AUTHOR]

Racemate of (RS)-Bupropion (Bup) has been separated by derivatization approach and thin layer chromatography (TLC). It was extracted from commercially available tablets, purified and characterized. A new chiral derivatization reagent (CDR) was synthesized by introducing L-leucine amide and butoxy group in cyanuric chloride (CC) moiety. Derivatization reaction was carried out using a two-fold molar excess of CDR under microwave irradiation (MWI). The diastereomeric pair was separated by TLC and the same were recovered by the preparative method; these were purified and characterized. Absolute configuration of the Bup moiety in the diastereomeric derivatives was confirmed by recording their 1HNMR spectra and thus elution order was also established. [ABSTRACT FROM AUTHOR]

The present work investigated the preparation of valine of polyaspartic acid (Val-PASP) and leucine of poly aspartic acid (Leu-PASP) by using polysuccinimide. PASP compounds were used as corrosion and scale inhibitors. The prepared derivatives in this study were characterized by using Fourier transform infrared spectroscopy and nuclear magnetic resonance 1HNMR. The electrochemical behavior of the synthesized compounds was studied on carbon steel surface using potentiodynamic polarization and electrochemical impedance spectroscopy techniques. The morphology of the C-steel specimens was surveyed using scanning electron microscopy and energy dispersive analysis of X-rays investigations. Scale agglomeration inhibition was evaluated using different concentrations of the inhibitors using standard scale test method. The highest corrosion inhibition efficiency for Val-PASP and Leu-PASP reaches 86.94 and 88.62% respectively at 250 ppm concentration, while their scale inhibition efficiency reaches 92.3 and 94.1% respectively at 125 ppm concentration.

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In this paper the influence of humic acid concentrations extracted from Histosols (HA-A) and their model forms (HA-B) separated from humic substances commercially produced by Carl Roth GmbH + Co.KG on the dynamic properties of liposome membranes was determined. Differences in the quality of the humic acids (HA-A and HA-B) were determined by the ¹HNMR and FTIR methods. Liposomes from the sonication of egg yolk lecithin (EYL) in an aqueous solution and synthetic Dipalmitoylphosphatidylcholine (DPPC) were used. Fluidity of liposome membranes was determined by the EPR technique with spin probes (TEMPO, 16DOIXYL). The electrical parameters of membranes were found using a Keithley 6517 electrometer. Our study showed significant differences in the influence of HA-A and HA-B on the membranes. In the bilayer membranes of the liposomes of HA-A admixture there was slightly more stiffening of the interior of the membrane in comparison to HA-B. A similar effect was observed in the surface layer of the liposome membranes. This difference is particularly evident for DPPC liposomes, however, the EYL liposomes admixture with HA-B slightly increased the fluidity of the surface layer. Electrical study confirmed this effect. The study shows that natural and model forms of humic acids differ in their effects on the activity of tested membrane models. The strong differences in the interaction of HA-A and HA-B on parameter F in DPPC liposomes can be result from the transport of humic acids connected to the metal ions inside the membranes (xenobiotics present in the environment). [ABSTRACT FROM AUTHOR]

Introduction: Necrotizing enterocolitis (NEC) is a serious inflammation of the bowel that most often affects premature infants. The exact cause of NEC is still poorly understood but investigators believe that these different factors can play an important role: prematurity and immaturity of the intestine of the preterm newborns, differences in the intestinal bacterial colonization and an abnormal immune response. Since the early symptoms of NEC are often rather non-specific, the diagnosis of NEC can be difficult. Therefore, the search for diagnostic biomarkers for NEC remains warranted. This review focuses on the results of recent metabolomics investigations on NEC, providing important contributions to the understanding of the biochemical process characterizing this disease. Areas covered: Only a few metabolomics applications of NEC are reported in the literature. The metabolic pathway principally altered in NEC patients is suggested to be linked to the carbohydrates metabolism and the role of gluconate as a predictive marker for this pathology is investigated. Expert commentary: Biomarkers are crucial as a confident diagnostic tool to make NEC therapy more efficient. Although only a few metabolomics studies have been performed in NEC research, this technique proved to be helpful to understand the pathophysiological mechanisms of this disease. [ABSTRACT FROM PUBLISHER]

Novel synthetic strategy for the preparation of pyrazole fused piperidine is developed. This concise synthesis of novel pyrazole fused piperidine derivatives can be a useful approach to generate potent chemotherapeutic agents in developing new drug candidates. Synthesised pyrazole fused piperidine derivative is separated by chairal preparative HPLC and characterised by chairal HPLC and SOR datas. [ABSTRACT FROM AUTHOR]

Background and objectives Chinese herbal drug Da-Cheng-Qi decoction (DCQD) has been widely used for decades to treat acute pancreatitis (AP). Previous trials are mostly designed to state the potential mechanisms of the therapeutic effects rather than to detect its whole effect on metabolism. This study aimed to investigate the efficacy of DCQD on metabolism in AP. Methods Twenty-two male adult Sprague–Dawley rats were randomized into three groups. AP was induced by retrograde ductal infusion of 3.5% sodium taurocholate solution in DCQD and AP group, while 0.9% saline solution was used in sham operation (SO) group. Blood samples were obtained 12 h after drug administration and a 600 MHz superconducting Nuclear Magnetic Resonance (NMR) spectrometer was used to detected plasma metabolites. Principal Components Analysis (PCA) and Partial Least Squares-Discriminant Analysis after Orthogonal Signal Correction (OSC-PLS-DA) were applied to analyze the Longitudinal Eddy-delay (LED) and Carr–Purcell–Meiboom–Gill (CPMG) spectra. Results Differences in concentrations of metabolites among the three groups were detected by OSC-PLS-DA of 1HNMR spectra (both LED and CPMG). Compared with SO group, DCQD group had higher levels of plasma glycerol, glutamic acid, low density lipoprotein (LDL), saturated fatty acid (FA) and lower levels of alanine and glutamine, while the metabolic changes were reversed in the AP group. Conclusions Our results demonstrated that DCQD was capable of altering the changed concentrations of metabolites in rats with AP and 1HNMR-based metabolomic approach provided a new methodological cue for systematically investigating the efficacies and mechanisms of DCQD in treating AP. [ABSTRACT FROM AUTHOR]

Several novel esters/hybrid derivatives of caffeic acid were synthesized and tested for potential antibacterial activity. This combinatorial synthesis of novel caffeic ester / hybrid derivatives can be a useful approach to generate potent chemotherapeutic agents in developing new drug candidates. [ABSTRACT FROM AUTHOR]