Hirshfeld surface analysis of two new phosphorothioic triamide structures

Hirshfeld surfaces and two‐dimensional fingerprint plots are used to analyse the intermolecular interactions in two new phosphorothioic triamide structures, namely N,N′,N′′‐tris(3,4‐dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate, P(S)[NHC₆H₃‐3,4‐(CH₃)₂]₃·0.5CH₃CN or C₂₄H₃₀N₃PS·0.5CH₃CN, (I), and N,N′,N′′‐tris(4‐methylphenyl)phosphorothioic triamide–3‐methylpiperidinium chloride (1/1), P(S)[NHC₆H₄(4‐CH₃)]₃·[3‐CH₃‐C₅H₉NH₂]⁺·Cl⁻ or C₂₁H₂₄N₃PS·C₆H₁₄N⁺·Cl⁻, (II). The asymmetric unit of (I) consists of two independent phosphorothioic triamide molecules and one acetonitrile solvent molecule, whereas for (II), the asymmetric unit is composed of three components (molecule, cation and anion). In the structure of (I), the different components are organized into a six‐molecule aggregate through N—H...S and N—H...N hydrogen bonds. The components of (II) are aggregated into a two‐dimensional array through N—H...S and N—H...Cl hydrogen bonds. Moreover, interesting features of packing arise in this structure due to the presence of a double hydrogen‐bond acceptor (the S atom of the phosphorothioic triamide molecule) and of a double hydrogen‐bond donor (the N—H unit of the cation). For both (I) and (II), the full fingerprint plot of each component is asymmetric as a consequence of the presence of three fragments. These analyses reveal that H...H interactions [67.7 and 64.3% for the two symmetry‐independent phosphorothioic triamide molecules of (I), 30.7% for the acetonitrile solvent of (I), 63.8% in the phosphorothioic triamide molecule of (II) and 62.9% in the 3‐methylpiperidinium cation of (II)] outnumber the other contacts for all the components in both structures, except for the chloride anion of (II), which only receives the Cl...H contact. The phosphorothioic triamide molecules of both structures include unsaturated C atoms, thus presenting C...H/H...C interactions: 17.6 and 21% for the two symmetry‐independent phosphorothioic triamide molecules in (I), and 22.7% for the phosphorothioic triamide molecule of (II). Furthermore, the N—H...S hydrogen bonds in both (I) and (II), and the N—H...Cl hydrogen bonds in (II), are the most prominent interactions, appearing as large red spots on the Hirshfeld surface maps. The N...H/H...N contacts in structure (I) are considerable, whereas for (II), they give a negligible contribution to the total interactions in the system.     

Biomimetic membrane arrays on cast hydrogel supports

Lipid bilayers are intrinsically fragile and require mechanical support in technical applications based on biomimetic membranes. Tethering the lipid bilayer membranes to solid substrates, either directly through covalent or ionic substrate-lipid links or indirectly on substrate-supported cushions, provides mechanical support but at the cost of small molecule transport through the membrane-support sandwich. To stabilize biomimetic membranes while allowing transport through a membrane-support sandwich, we have investigated the feasibility of using an ethylene tetrafluoroethylene (ETFE)/hydrogel sandwich as the support. The sandwich is realized as a perforated surface-treated ETFE film onto which a hydrogel composite support structure is cast. We report a simple method to prepare arrays of lipid bilayer membranes with low intrinsic electrical conductance on the highly permeable, self-supporting ETFE/hydrogel sandwiches. We demonstrate how the ETFE/hydrogel sandwich support promotes rapid self-thinning of lipid bilayers suitable for hosting membrane-spanning proteins.     

Synthesis,crystal structure and magnetic properties of a new tri‐nuclear iron (II,III) complex,a precursor for the preparation of superparamagnetic Fe3O4 nanoparticles applicable in the removal of Cd2+

This study reports the structural and spectroscopic characterization of a novel metal organic compound formulated as [Fe (bpy)₃] [Fe (dipic)₂]₂.7H₂O ( 1 ) (dipic = pyridine‐2,6‐dicarboxylate and bpy = 2,2^′‐bipyridine). 1 was investigated by elemental analysis, FT‐IR spectroscopy, powder X‐ray diffraction and single crystal X‐ray diffraction (SC‐XRD), which revealed a triclinic structure of expected composition. Thermal degradation of 1 was also investigated. Complex 1 was used as a precursor to prepare superparamagnetic nanoparticles of Fe₃O₄ by thermal analysis. The obtained Fe₃O₄ was characterized by Fourier transformed infrared spectroscopy (FT‐IR), powder X‐ray diffraction (XRD) and scanning electron microscopy (SEM). Fe₃O₄ nanoparticles were used as a nano‐adsorbent to remove Cd²⁺ from water at room temperature. The results showed that this nano‐adsorbent is effective in removing Cd²⁺ from contaminated water sources, and that the maximal effectivity of adsorption occurs at pH = 6. Magnetic measurements of complex 1 and Fe₃O₄ nanoparticles at room temperature revealed paramagnetic and superparamagnetic behavior, respectively.     

Eco-friendly synthesis of pyrimidines and its derivatives: A review on broad spectrum bioactive moiety with huge therapeutic profile

Among all heterocyclic compounds, pyrimidine is of prime interest, exhibit broad spectrum of biological activities, because of its occurrence in deoxyribonucleic acid bases. The bioactive moiety pyrimidine has a voluminous therapeutic profile as it is a vital component of a series of natural composites and chemotherapeutic drugs. Since from last 50–60 years, this motif has been used commendably against bacterial, tuberculosis viral, malarial, fungal, and cancerous contagions. Recently, numerous pyrimidine derivatives were synthesized and discussed here, fused with other heterocyclic moieties, pyrazole, coumarine, triazole, alkenyloxindole, hydrazine and others, were also investigated for their bioactivities. Amid all recently reported compounds, several exhibit potentials against breast cancer cell lines. Intensive research has been performed and is going ahead with distinctive emphasis on antineoplastic potential of pyrimidine. These widespread medicinal attributes impulse scientists to synthesize more and more biologically active pyrimidine composites by following simple and eco-friendly routes.     

Maximally and minimally correlated states attainable within a closed evolving system

The amount of correlation attainable between the components of a quantum system is constrained if the system is closed. We provide some examples, largely from the field of quantum thermodynamics, where knowing the maximal possible variation in correlations is useful. The optimization problem it raises requires us to search for the maximally and minimally correlated states on a unitary orbit, with and without energy conservation. This is fully solvable for the smallest system of two qubits. For larger systems, the problem is reduced to a manageable, classical optimization.     

Kinetic investigation of redox reaction between vitamin C and ferric chloride hexahydrate in acidic medium

The kinetics of the reaction between vitamin C (l-ascorbic acid) and ferric chloride hexahydrate was investigated in acidic medium at pH 3 spectrophotometrically. The order of the reaction was established by applying different methods, such as initial rate method, integration method and half-life method. The results obtained from each method were correlated with each other and consistency in all methods was observed. The order of the reaction with respect to each reactant was found first and the overall second order was recommended for the reaction.     

Synthesis new Co–Mn mixed oxide catalyst for the production of light olefins by tuning the catalyst structure

In order to increase the catalyst activity for Fischer–Tropsch synthesis (FTS), the preparation methods of two new catalysts were studied. The chemically identical bimetallic Co–Mn/Al₂O₃ catalysts were synthesized by different synthetic methods: (a) via thermal decomposition of the complex [Co_1.33Mn_0.667(C₇H₃NO₄)₂(H₂O)₅].2H₂O ( 1 ) and (b) by the impregnation technique. The complex was characterized by the single‐crystal analysis, elemental analysis, and Fourier‐transform infrared (FT‐IR) spectroscopy. Both catalysts were characterized by powder X‐ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X‐ray spectrometry (EDS), Brunauer–Emmett–Teller (BET) specific surface area, hydrogen temperature‐programmed reduction (H₂‐TPR), and H₂‐chemisorption. The catalysts' activity was investigated for the Fischer–Tropsch synthesis in a fixed bed microreactor. Higher activity was obtained for the catalyst prepared by thermal decomposition of the inorganic precursor due to its small particle size, superior dispersion, and higher surface area. The results show that the catalyst prepared thermal decomposition has 21% ethylene, 10% propylene, and 50% C₅⁺ selectivity, while methane selectivity of this catalyst is 11% at 250°C. On the other hand, the catalyst obtained by the impregnation method displays 15% ethylene, 8% propylene, 29% C₅⁺_, and 29% methane selectivity at the same temperature.     

A Novel Distachionate from Breynia distachia Treats Inflammations by Modulating COX-2 and Inflammatory Cytokines in Rat Liver Tissue

Breynia distachia is a plant of genus Breynia belonging to family Phyllanthaceae. This study was conducted to isolate and examine the anti-inflammatory attributes of the roots of Breynia distachia. Methanol extract from roots were prepared by simple maceration. For phytochemical studies, isolation, purification, structure elucidation, metal analysis, total phenolic content, and solubility test were done by chromatographic and spectroscopic techniques. Anti-inflammatory activity was evaluated by cotton pallet edema model and carrageenan paw edema model, and antioxidant potential was evaluated by DPPH, FRAP, and ABTS antioxidants assays. Metal analysis of BD.Me revealed the presence of Na > Mg > K > Mn > Fe = Zn in respective order. Four phytochemicals such as gallic acid, quercetin, sinapic acid, and p-coumaric acid are found in Breynia distachia. Quercetin is present in relatively larger quantity, and shows antioxidant activity by reducing the ferric iron to ferrous iron. Novel distachionate shows high antioxidant activity in ABTS assay by reducing reactive oxygen species. Quantitative or qualitative analysis performed by HPLC indicates the ascending peaks or presence of secondary products (metabolites) respectively. Histopathology analysis of liver, spleen, heart, and kidney was done, revealing mild inflammations in spleen and liver, and no cytotoxicity in heart and kidney. Oral administration of BD.Me and ditachionate significantly inhibits the carrageenan and cotton pellet-induced paw edema in 1st and 2nd h with (ns = p > 0.05) than control. After 3rd, 4th, 5th, and 6th h, BD.Me and ditachionate showed inhibition of paw edema in a highly significant (*** = p < 0.001) manner as compared to control. In cotton-pellet edema model, distachionate shows a %inhibition of 57.3% at a dose level of 5 mg/kg. Docking values obtained from distachionate-COX-2 complex suggest a potent inhibitor evaluated for this protein. The distachionate shows effective anti-inflammatory activity. Methanol extracts of roots showed significant lipoxygenase inhibitory activity by IC₅₀ values of 155.7 ± 0.55 and 132.9 ± 0.33 μg/mL. Data from various in vitro and in vivo models suggest that novel distachionate isolated from Breynia distachia shows strong antioxidant and anti-inflammatory activities; it should be further studied for the exploration of its medicinal potential.     

Phytochemical Composition,Antibacterial, Antioxidant and Antidiabetic Potentials of Cydonia oblonga Bark

Cydonia oblonga is a medicinal plant that is used to treat a number of health complications in traditional medication systems. The objective of this study was to evaluate the phytochemical composition, and antibacterial, antioxidant, and ant-diabetic potentials of methanolic extracts of Cydonia oblonga bark. The Cydonia oblonga bark extraction was fractionated through HPLC and seven purified fractions labeled as F1, F2, F3, F4, F5, F6, and F7 were obtained. The HPLC-UV analysis of methanolic extract showed the presence of a number of possible compounds. The GC-MS and HPLC analysis confirmed the presence of the following bioactive compounds in the crude extract and purified fractions: malic acid, mandelic acid, quercetin, caffeic acid, catechin hydrate, as morin (HPLC analysis), BIS-(2-ethylhexyl)phthalate and diisooctyl phthalate (F1), carbamide (F2, used as fertilizer), octasiloxane and dimethylsiloxanecyclictrimer (F3), silicic acid and cyclotrisiloxane (F4), 6-AH-cAMP, 4H-cyclopropa[5′,6′]benz[1′,2′,7,8]azule, and 4-(4-chlorophenyl)-3-morpholinepyrol-2-yl)-butenedioic acid (F5), isopropyamine (F6), and 1-propylhydrazine (F7). The extract and purified fractions were then tested for biological activities. All the purified fractions and methanolic extract showed effective antibacterial activity; however, the highest activity was recorded for methanolic extract against Staphylococcus aureus and Streptococcus pneumonia. Antioxidant evaluation of methanolic extract and purified fractions against DPPH showed strong % inhibition of the synthetic free radical. The methanolic extract exhibited 87.41 ± 0.54% inhibition whereas fractions showed: F1, 85.45 ± 0.85; F2, 65.78 ± 0.68; F3, 58.61 ± 0.58; F4, 80.76 ± 0.59; F5, 571.29 ± 0.49; F6, 85.28 ± 0.94; and F7, 48.45 ± 0.62% inhibition. Ascorbic acid (standard) was used as a control with 94.88 ± 0.56% inhibition at a maximum concentration of 1000 µg/mL. The α-glucosidase inhibition assay of methanolic extract and purified fractions at a maximum concentration of 1000 µg/mL showed activities as: methanolic extract, 78.21 ± 0.67; F1, 55.01 ± 0.29; F2, 56.10 ± 0.24; F3, 62.44 ± 1.03; F4, 70.52 ± 0.15; F5, 62.18 ± 0.92; F6, 72.68 ± 0.2; and F7, 57.33 ± 0.05% inhibition. α-Amylase % inhibition of methanolic extract and purified fractions were noted as: methanolic extract, 77.98 ± 0.57; F1, 79.72 ± 0.02; F2, 79.72 ± 0.02; F3, 82.16 ± 0.48; F4, 77.37 ± 0.28; F5, 72.14 ± 0.30; F6, 74.24 ± 0.29; and F7, 56.58 ± 0.10 at the highest concentration of 1000 µg/mL. Acarbose (standard) showed 87.65 ± 0.71% inhibition of α-glucosidase and 85.99 ± 0.44% inhibition of α-amylase at the highest concentration of 1000 µg/mL. It was found that all biological activities of methanolic extract and purified fractions might be attributed to the fact that they are rich sources of phenolic and flavonoids along with other bioactive compounds. The total phenolic and flavonoid contents of methanolic extract were recorded higher as compared to purified fractions (TPC = 70% and TFC = 69%). Amongst the purified fractions, fraction 6 exhibited the highest TPC value (64%), and purified fraction 1 exhibited the highest value of TFC (58%). Recent research demonstrated that Cydonia oblonga may be considered an antibacterial medicinal plant. The result of the present study revealed that it might be utilized for the isolation of bioactive phytochemicals that can lead to new opportunities in the discovery of new antibiotics.