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Glomerella leaf spot (GLS) is a severe infectious dis- ease of apple whose infective area is growing gradually and thus poses a huge economic threat to the world. Different species of Colletotrichum including Colleto- trichum gloeosporioides are responsible for GLS. For efficient GLS control, it is important to understand the mechanism by which the cruciferous crops and C. gloeosporioides interact. Arginine is among one of the several types of amino acids, which plays crucial role in biochemical and physiological functions of fungi. The arginine biosynthesis pathway involved in virulence among plant pathogenic fungi is poorly understood. In this study, CgCPS1 gene encoding carbamoyl phos- phate synthase involved in arginine biosynthesis has been identified and inactivated experimentally. To as- sess the effects of CgCPS1, we knocked out CgCPS1 in C. gloeosporioides and evaluated its effects on virulence and stress tolerance. The results showed that deletion of CgCPS1 resulted in loss of pathogenicity. The Δcgcps1 mutants showed slow growth rate, defects in appres- sorium formation and failed to develop lesions on apple leaves and fruits leading to loss of virulence while complementation strain (CgCPS1-C) fully restored its pathogenicity. Furthermore, mutant strains showed extreme sensitivity to high osmotic stress displaying that CgCPS1 plays a vital role in stress response. These findings suggest that CgCPS1 is major factor that me- diates pathogenicity in C. gloeosporioides by encoding carbamoyl phosphate that is involved in arginine bio- synthesis and conferring virulence in C. gloeosporioides.

Purpose: To investigate the total phenolic and flavonoid contents of Ficus benghalensis, Ficus elasticaa, Ficus palmata, Ficus religiosa, Ficus semicordata and Ficus auriculata, and to determine their anticoagulant potential. Methods: Crude methanol extracts were prepared from the plant leaves, and fractionated using liquidliquid partition with n-hexane, chloroform and ethyl acetate. The total flavonoid and total phenolic contents of the extracts and their fractions were determined. The anticoagulant potential of the six Ficus species were evaluated in healthy human plasma, using activated partial thromboplastin time (APTT) and prothrombin time (PT) methods. Results: Phytochemical analysis showed the presence of considerable amounts of flavonoids ranging from 5.3 ± 0.7 to 11.8 ± 0.3 mg rutin equivalents (RE)/g, and phenolic compounds ranging from 8.0 ± 0.7 to 86.5 ± 1.5 mg gallic acid equivalents (GAE)/g in each fraction of the six species. Results from in vitro anticoagulant potential assays showed significant anticoagulant properties, with prothrombin time (PT) ranging from 17.7 ± 0.7 to 26.7 ± 2.2 s, and activated partial thromboplastin time (APTT) varying from 47.7 ± 3.3 to 72.3 ± 5.4 s. Conclusion: The results indicate that F. semicordata and F. Religiosa have higher anticoagulant potential than the other Ficus species studied.

Fabricating earth-abundant bifunctional water splitting electrocatalysts with high efficiencies to replace noble metal-based Pt and IrO2 catalysts is in great demand for the development of clean energy conversion technologies. Molybdenum disulfide (MoS2) nanostructures have attracted much attention as promising material for hydrogen evolution reaction (HER). The production of hydrogen gas by help of potential efficient earth abundant metal oxides, and stable electrolysis seems a promising for hydrogen evolution reaction pathway in 1 M potassium hydroxide electrolyte media is a hot research topic in the field for clean energy conversion, renewable energies and storage. Here we propose asystem composed NiO nanostructures and MoS2 deposited on (MoS2@NiO). Here, by hydrothermal method NiO prepared and MoS2@NiO by an electrospinning technique complex, can be used as catalyst to produce a large amount of hydrogen gas bubbles. The NiO nanostructures composite having highest synergistic behavior fully and covered by the MoS2. For the MoS2@NiO nano composite catalyst, experiment applied in 1 M KOH for the production of hydrogen evolution reaction which exhibits distinct properties from the bulk material. Overpotential values recorded low 406 mV and current density 10 mA cm−2 measured. Co-catalysts characterized by using different techniques for deep study as scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Owing to their unique structure, as-prepared nanocomposite exhibited enhanced catalytic performance for HER due to high electroactive surface area and swift electron transfer kinetics. Based on the HER polarization curves at low potential electrochemical to examine the effects of intercalants HER catalytic efficiency. Our findings establish low Tafel slope (44 mV/decade) and the catalyst stable for at least 13 h. This simple exploitation of MoS2@NiO composite catalysts depending on the intended application of their electrochemistry.

Organo-functionalized materials with porous structure offer unique adsorption, catalytic and sensing properties. These unique properties make them available for various applications, including catalysis, CO2 capture and utilization, and drug delivery. The properties and the performance of these unique materials can be altered with suitable modifications on their surface. In this review, we summarize the recent advances in the preparation and applications of organo-functionalized porous materials with different structures. Initially, a brief historical overview of functionalized porous materials is presented, and the subsequent sections discuss the recent developments and applications of various functional porous materials. In particular, the focus is given on the various methods used for the preparation of organo-functionalized materials and their important roles in the heterogenization of homogeneous catalysts. A special emphasis is also given on the applications of these functionalized porous materials for catalysis, CO2 capture and drug delivery.

Salinity stress is one of the most devastating abiotic stresses affecting rice growth and productivity. Several phytohormones in rice contribute towards salinity response, including ethylene (ET). Furthermore, priming of rice seedlings with different chemicals has revealed new insights in rice stress physiology. Therefore, the hydroponic culture experiment under completely randomized design (CRD) factorial was conducted to study the effects of seed priming with two contrasting chemicals 1-Methylcyclopropene (1-MCP) and Ethephon with respect to ET production under salinity stress levels 0 (control, CK) and 25 mM NaCl (salinity stress, SS) on cultivar Zhongzheyou 1 (indica) with five replications. Results revealed that the use of 1-MCP and Ethephon improved overall rice seedling germination and growth as compared to the unprimed one under salinity stress. Early germination rate was found to be higher in the Ethephon primed seedlings. However, the late germination rate, overall seedling vigor index (SVI), total plant dry biomass (higher as 37.8 and 42% in 1-MCP-primed seeds, and 28.1 and 21.3% higher in Ethephon-primed seeds than no primed seeds under both salinity levels), other agronomic traits, and SPAD value were found to be higher in the 1-MCP primed seedlings. Further, the production of reactive oxygen species was comparatively higher in the Ethephon primed seedlings than the 1-MCP-primed seedlings. In addition, evaluation of ET levels and expression profiling (qRT-PCR) of some ET signaling genes revealed that Ethephon priming resulted in elevated ET concentration and upregulated ET signaling genes, including OsACS1 and OsEIN2. Overall, our results provide a basic idea of the role of rice seed priming with Ethephon and 1-MCP under salinity condition and their effects on the ET interplay. Ethylene response of salt stressed rice seedlings following Ethephon and 1-methylcyclopropene seed priming. SG speed of germination, GE germination energy percentage, 3rd and 6th DAS 3rd and 6th day after sowing, FG final germination.

Plant extracts contain many active compounds, which are tremendously fruitful for plant defence against several insect pests. The prime objectives of the present study were to calculate the extraction yield and to evaluate the leaf extracts of Citrullus colocynthis (L.), Cannabis indica (L.) and Artemisia argyi (L.) against Brevicoryne brassicae and to conduct biochemical analysis by gas chromatography-mass spectrometry (GC-MS). The results suggested that when using ethanol, C. colocynthis produced a high dry yield (12.45%), followed by that of C. indica and A. argyi, which were 12.37% and 10.95%, respectively. The toxicity results showed that A. argyi was toxic to B. brassicae with an LC50 of 3.91 mg mL−1, followed by the toxicity of C. colocynthis and C. indica, exhibiting LC50 values of 6.26 and 10.04 mg mL−1, respectively, which were obtained via a residual assay; with a contact assay, the LC50 values of C. colocynthis, C. indica and A. argyi were 0.22 mg mL−1, 1.96 and 2.87 mg mL−1, respectively. The interaction of plant extracts, concentration and time revealed that the maximum mortality based on a concentration of 20 mg L−1 was 55.50%, the time-based mortality was 55% at 72 h of exposure, and the treatment-based mortality was 44.13% for A. argyi via the residual assay. On the other hand, the maximum concentration-based mortality was 74.44% at 20 mg mL−1, the time-based mortality was 66.38% after 72 h of exposure, and 57.30% treatment-based mortality was afforded by A. argyi via the contact assay. The biochemical analysis presented ten constituents in both the A. argyi and C. colocynthis extracts and twenty in that of C. indica, corresponding to 99.80%, 99.99% and 97% of the total extracts, respectively. Moreover, the detected caryophylleneonides (sesquiterpenes), α-bisabolol and dronabinol (Δ9-THC) from C. indica and erucylamide and octasiloxane hexamethyl from C. colocynthis exhibited insecticidal properties, which might be responsible for aphid mortality. However, A. argyi was evaluated for the first time against B. brassicae. It was concluded that all the plant extracts possessed significant insecticidal properties and could be introduced as botanical insecticides after field evaluations.

In order to comprehend the binding of an important metabolite, hippuric acid, with human serum albumin and to understand its chemical and electronic nature, an experimental charge-density analysis has been carried out using high-resolution diffraction data collected under cryogenic conditions, and all the results have been compared with theoretical findings using the B3LYP/6-311++g(2d,2p) level of theory. The structure displays very strong classical hydrogen bonds as well as other noncovalent interactions, which have been fully characterized using Hirshfeld surface analysis and Bader's quantum theory of atoms in molecules. Contact analysis on the Hirshfeld surfaces shows that the O...H, C...H and C...N intermolecular interactions are enriched and gives their relative strengths. Topological analysis of the electron density shows the charge concentration/depletion of hippuric acid bonds in the crystal structure. Electrostatic parameters such as atomic charges and dipole moments were calculated. The mapping of atomic basins and the calculation of respective charges show the atomic volumes of each atom as well as their charge contributions in the hippuric acid crystal structure. The dipole-moment calculations show that the molecule is very polar in nature. Calculations of the electrostatic potential show that the chain part of the molecule has a higher concentration of negative charge than the ring, which might be instrumental in its strong binding with the polar residues of site II of human serum albumin.

Research has recently focused on combinational therapy using nanocarriers to overcome the obstacles associated with conventional therapy of lung cancer. The classical therapeutic approach is indeed insufficient for suppressing tumor growth. Simultaneous delivery improves therapeutic outcomes, synergistic effects, and targeting moiety. Besides, multidrug-loaded nanocarriers allows the consecutive release of two or more drugs and genes. A such nanodrug delivery system reduces drug–drug interactions and improves the pharmacokinetics profile of loaded drugs. Currently, nanotechnology-based co-delivery system is the only suitable option for lung cancer therapy. Combinational delivery systems show promising results for the treatment of lung cancer. Here we review the design and development of co-delivery systems based on nanocarriers for effective cancer treatment.

Bemisia tabaci is one of the most notorious agricultural pests in the world. A vicious circle among insect resistance, dose increased, environment and human body impaired as the overuse of synthetic pesticides are becoming increasingly evident. Entomopathogenic Beauveria sp. is known as an effective natural enemy to control B. tabaci. Therefore, this study aimed to purify and identify the biological compounds from Beauveria sp. LY2 via extensive chromatographic techniques, NMR and MS and evaluated for their insecticidal activities against B. tabaci via contact and feeding assay. The outcome identified that one new cerebroside, cerebroside F (1), nine known compounds, cerebroside B (2), bassiatin (3), methyl 1,4-dihydro-4-oxo-2-quinolinecarboxylate (4), cerevisterol (5), 9-hydroxycerevisterol (6), 6-dehydrocerevisterol (7), (22E,24R)-ergosta-8(14),22-diene-3β,5α,6β,7α-tetrol (8), melithasterol B (9) and ergosterol peroxide (10) were isolated. Among the known compounds, methyl 1,4-dihydro-4-oxo- 2-quinolinecarboxylate (4) was isolated from natural origin for the first time. It is evident from the results that compounds 3, 4 and 7 strongly featured insecticidal activities against B. tabaci, being the LC50 value as 10.59, 19.05, 26.59 μg/mL respectively in contact as well as 11.42, 5.66, 5.65 μg/mL respectively in feeding experiment. Moreover, no adverse effect on plant growth/height or phytotoxicity was observed on pepper, cucumber, tomato and cotton. The data from the current study has provided the foundation for the use of newly purified compounds against Bemisia tabaci as an alternative to synthetic chemical compounds.

Two-dimensional (2D) coordination polymers are very interesting materials for their attractive applications. A novel 2D metal-organic framework (MOF) was derived from copper(II) and amino benzoic acid under both room temperature and solvothermal reaction conditions using different solvents. From both of the synthesis methods, an identical MOF was crystalized with monoclinic crystal system having P21/c space group. Hirshfeld surface analysis is carried out to explore the non-covalent interactions obtained from single crystal XRD investigation in terms of percentage contribution of each interatomic contact involved in packing of molecules into MOF structure. The microstructure analysis and surface morphology studies revealed the 2D layered regular pattern of rhombus disks of ~5 μm thickness throng together via clustering of these rhombic shaped flakes as flowers (ranging 50–100 μm in size) having uniform elemental composition. This 2D MOF efficiently adsorbed organic dyes (methylene blue, methyl orange, and methyl red) from their aqueous solutions. The 2D copper-carboxylate framework (1.2 g/L) exhibited high adsorption rates for organic dyes (0.15–0.19 mM), and >90% of these dyes could be captured as soon as they are exposed to MOF suspension (1 min) in each case. The dye removal efficiency is credited to synergy among structure, ionic strength, shapes and dimensions of dyes with respect to MOF structure. The microstructure of MOF along with electronic interactions like electrostatic, hydrogen bonding, π-π interactions and coordination to open metal sites, might contribute to the ultrafast dye adsorption process by MOF. The adsorption phenomenon is spontaneous and followed the pseudo-second order kinetic mechanism. DFT calculations revealed important electronic parameters of the dyes and model MOF systems, and novel insights with respect to possible dye-MOF interactions. The MOF remained quite stable during the dye adsorption and was regenerated easily for the successful subsequent use.

The current study describes ethnobotanical (EB) and traditional ethnomedicinal (TEMs) uses of medicinal plants (MPs) of Tehsil Samahni area of Azad Jammu and Kashmir, Pakistan. Indigenous inhabitants of the area mostly reside in remote mountainous areas and depend on wild plants for life necessities and treatment of different diseases. This paper presents first quantitative ethnobotanical study describing the popularity level of MPs in indigenous communities by using relative popularity level (RPL) and rank order of priority (ROP) indices. The data of TEMs and EB uses were collected from 200 interviewees consisting of traditional herbal practioners (110) and farmers (90) from study area using structured and semi-structured interview methodology during year 2019. It was found that illiterate peasants have more knowledge and practice of TEMs than other people. A total of 150 plant species belonging to 58 families with botanical and local names, parts used, mode of recipes preparation, administration mechanism and TEMs uses were documented in systematic manner. It was explored that highest number (7.69%) of plants of Moraceae were used in TEMs and followed by species of Asteraceae (6.29%). The ethnobotanical data was analyzed by using quantitative ethnobotanical tools viz: informant consensus factor (ICF), fidelity level (FL), relative frequency of citation (RFC), use value index (UVI), relative importance of plants (RIP), relative populatiry level (RPL) and rank order of popularity (ROP). The leaf ranked first (36.49%) and fruit 2nd (12.07%) being used in TEMs while prevalent use-form was decoction (29.28%), followed by tea (23.05%) and preferably taken as oral (46.66%). ICF analysis proved that diabetes, hypertension, rabies, snake sting and joint pains were the most prevalent occurring infirmities. The highest RFC (0.95) was found for Acacia modesta, followed by Boerhavia procumbens (RFC:0.87) and Berberis lycium (RFC:0.85). The relative importance of MPs was calculated by using UVI and Moringa oleifera showed highest (1.38), followed by Zanthoxylum armatum (1.25) and Withania somnifera (1.24) use-values. High UVI of plants depicts that these species are predominantly used in local health care system. The plants Phyllanthus emblica, Morus macruora, Justicia adhatoda and Melia azedarach depicted high values (1.00) of FL and RPL proving that these taxa are commonly used in indigenous medicines by local inhabitants and have better potential for drug discovery by ethnopharmacological analysis. Out of total, 26 species had more than 50% ROP index and Phyllanthus emblica and Flacourtia indica (ROP = 100) followed by Morus macruora (ROP: 97) were used to cure ‘hypertension and hyperlipidemia’ and ‘cough, chest infection’, respectively. It was found that 30% of total species were previously reported as medicinal while 70% plants were first time reported to be used in TEMs and authenticated by using of quantitative ethnobotanical tools. Ethnopharmacological potential of indigenous plants was confirmed by RIP and RPL indices which had been used to cure one or more body systems and were promulgated in the local herbal medicine system. The research provides clues to screen these plant species by using latest phytochemical and pharmacological analysis for novel drug discovery. This study will also be useful for conservation of bioculture traditional knowledge of indigenous communities and the most important is to conserve medicinal plants of the study area for future generations.

Here we report the inhibitory effects of nine non-steroidal anti-inflammatory drugs (NSAIDs) on soybean 15-lipoxygenase (15-LOX) enzyme (EC 1.13.11.12) by three different methods; UV-absorbance, colorimetric and chemiluminescence methods. Only two drugs, Ibuprofen and Ketoprofen, exhibited enzyme inhibition by UV-absorbance method but none of the drug showed inhibition through colorimetric method. Chemiluminescence method was found highly sensitive for the identification of 15-LOX inhibitors and it was more sensitive and several fold faster than the other methods. All tested drugs showed 15-LOX-inhibition with IC50 values ranging from 3.52 ± 0.08 to 62.6 ± 2.15 µM by chemiluminescence method. Naproxen was the most active inhibitor (IC50 3.52 ± 0.08 µM) followed by Aspirin (IC50 4.62 ± 0.11 µM) and Acetaminophen (IC50 6.52 ± 0.14 µM). Ketoprofen, Diclofenac and Mefenamic acid showed moderate inhibitory profiles (IC50 24.8 ± 0.24 to 39.62 ± 0.27 µM). Piroxicam and Tenoxicam were the least active inhibitors with IC50 values of 62.6 ± 2.15 µM and 49.5 ± 1.13 µM, respectively. These findings are supported by expression analysis, molecular docking studies and density functional theory calculations. The expression analysis and flow cytometry apoptosis analysis were carried out using mononuclear cells (MNCs) which express both human 15-LOX and 5-LOX. Selected NSAIDs did not affect the cytotoxic activity of MNCs at IC50 concentrations and the cell death showed dose dependent effect. However, MNCs apoptosis increased only at the higher concentrations, demonstrating that these drugs may not induce loss of immunity in septic and other inflammatory conditions at the acceptable inhibitory concentrations. The data collectively suggests that NSAIDs not only inhibit COX enzymes as reported in the literature but soybean 15-LOX and MNCs LOXs are also inhibited at differential values. A comparison of the metabolomics studies of arachidonic acid pathway after inhibition of either COX or LOX enzymes may reconfirm these findings.

Pyrimethamine is an antimalarial drug. The cocrystal salt form of pyrimethamine with 3,5-dihydroxybenzoic acid in water solvent has been synthesized, namely 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dihydroxybenzoate hemihydrate, C12H14ClN4 +·C7H5O4 −·0.5H2O. X-ray diffraction data were collected at room temperature. Refinement of the crystal structure was carried out using the classical Independent Atom Model (IAM), while the electrostatic properties were studied by transferring electron-density parameters from an electron-density database. The Cl atom was refined anharmonically. The results of both refinement methods were compared. Topological analyses were carried out using Bader's theory of Atoms in Molecules (AIM). The three-dimensional Hirshfeld surface analysis and the two-dimensional fingerprint maps of individual molecules revealed that the crystal structures are dominated by H...O/O...H and H...H contacts. Other close contacts are also present, including weak C...H/H...C contacts. Charge transfer between the pyrimethamine and 3,5-dihydroxybenzoic acid molecules results in a molecular assembly based on strong intermolecular hydrogen bonds. This is further validated by the calculation of the electrostatic potential based on transferred electron-density parameters. The current work proves the significance of the transferability principle in studying the electron-density-derived properties of molecules in cases where high-resolution diffraction data at low temperature are not available.

Salinity-induced ethylene accumulation caused by high production of 1-aminocyclopropane-1-carboxylic acid (ACC) hinders rice plant growth and development. Nevertheless, ACC deaminase may alleviate salt stress and high ethylene production in rice cultivars under salinity stress. Pyridoxal 5'-phosphate (PLP), an ACC deaminase co-factor, could be a useful ACC inhibitor in plants; however, it has not been studied before. In the present study, the effects of PLP on the growth and morphophysiological characteristics of rice cultivars (Jinyuan 85 (JY85) and Nipponbare (NPBA) were investigated under salinity stress (control (CK), low salinity (LS), and high salinity (HS) in hydroponic conditions. The experiment was laid out in a completely randomized design (CRD) under factorial arrangement of treatments. The results showed that, compared with no PLP, exogenous application of PLP significantly inhibited ACC and ethylene production in the roots, leaves and panicles of both cultivars under salinity, and PLP was more effective at improving the physiological characteristics of both cultivars under salinity stress. Further, root morphophysiological traits and pollen viability were triggered in the PLP treatment compared to the no-PLP treatment under various salinity levels. ACC production inhibited by PLP was useful for improving the 1000-grain weight, grain yield per plant, and total plant biomass under the CK, LS and HS treatments in both rice cultivars. These results revealed that PLP, as an ACC deaminase cofactor, is a key tool for mitigating ethylene-induced effects under salinity stress and for enhancing the agronomic and morphophysiological traits of rice under saline conditions.

The biologically transformed product of estradiol valerate, namely 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate, C18H22O3·H2O, has been investigated using UV–Vis, IR, 1H and 13C NMR spectroscopic techniques, as well as by mass spectrometric analysis. Its crystal structure was determined using single-crystal X-ray diffraction based on data collected at 100 K. The structure was refined using the independent atom model (IAM) and the transferred electron-density parameters from the ELMAM2 database. The structure is stabilized by a network of hydrogen bonds and van der Waals interactions. The topology of the hydrogen bonds has been analyzed by the Bader theory of `Atoms in Molecules' framework. The molecular electrostatic potential for the transferred multipolar atom model reveals an asymmetric character of the charge distribution across the molecule due to a substantial charge delocalization within the molecule. The molecular dipole moment was also calculated, which shows that the molecule has a strongly polar character.

Microporous AFI type silicoaluminophosphate (SAPO-5) having aminosilane functionality in the framework was prepared by in-situ (direct co-condensation) approach under hydrothermal conditions. The template (structure directing agent) presents within the channels of synthesized aminosilane modified SAPO-5 framework was selectively removed by a unique method using acidic ethanol extraction. Before and after the template extraction, presence of AFI type phase of SAPO-5 was confirmed through powder XRD pattern. The complete removal of template from the channels of framework was confirmed through FT-IR, 13C MAS NMR and N2 sorption studies. The covalent bonding of aminosilane functionality within the organic–inorganic hybrid SAPO-5 framework was evident through 29Si MAS NMR and 13C MAS NMR studies. The final material was utilized for selective synthesis of 1-phenoxy-2-propanol (99%) via propylene oxide ring opening with phenol under solvent free conditions in liquid phase medium.

Surfactant assisted seedless synthesis of Ag-Ni alloy nanoparticles were carried out in an one step process by co- reduction of mixed metal salts (AgNO3 + Ni(NO3)2) solutions using ascorbic acid as reducing agent. To explore the role of surfactant, two types of surfactants were studied; cationic cetyltrimethylammonium bromide (CTAB) and anionic sodium dodecylbenzenesulphonate (SDBS). The surface plasmon resonance peak (SPR) of CTAB capped Ag-Ni and SDBS capped Ag-Ni located at 450 nm and 410 nm wavelengths, respectively. For SDBS, visual observations and time resolved spectra indicates that the reaction mixture containing different mixing orders of reactants (SDBS + Ag+ + Ni2+ + ascorbic acid and SDBS + Ni2+ + Ag+ + ascorbic acid) have different colours as well as different SPR band positions with time. Presence of SDBS delayed the nucleation processes. The Ag-Ni alloy with both surfactants shows that the a red shift to ca. 410 nm and 450 nm with respect to the SPR of AgNPs. The absence of SPR bands at ca. 375 nm and 500–700 nm ruled out the possibility to the formation and /or deposition NiO + Ni(OH)2 on the surface of Ag-Ni alloy. The average number of Ag-Ni atoms per nanoparticle, molar concentration of Ag-Ni and free energies (surface, volume and excess energy due to mixing) were calculated and discussed. The Ag-Ni alloy used as a catalyst to the photo-assisted degradation methyl orange and showed a higher photo catalytic activity. The synthetic method reported here suggests a very promising use of the suitable stabilizer for the preparation of an alloy nanoparticles having different optical properties, which is a subject of immense interest.

Rhodium containing macromolecules calix[4]pyrrole (RhCP) and tetraphenyl porphyrin (RhTPP) were prepared and grafted on the surface of functionalised molecular sieve materials. 1H and 13C NMR, CHNS and mass spectral analyses were used for the structural elucidation of homogeneous organometallic complexes.1H NMR and CHNS analyses confirm the formation of calix[4]pyrrole (CP) and tetraphenyl porphyrin (TPP). The introduction of rhodium ions into the macromolecule is well evident from the disappearance of the 1H NMR signal characteristic of N-H proton (7.1 ppm in CP and -2.74 ppm in TPP). Furthermore the formation of RhCP and RhTPP complexes is confirmed using CHNS and mass spectral analysis; the data are in line with theoretically calculated values. The grafting of RhCP and RhTPP on a diamino functionalised SBA-15 support was confirmed through low angle XRD, 13C MAS-NMR and SEM-EDAX analysis. Both homogeneous and heterogeneous catalysts were utilized for nitrobenzene reduction. RhCP and RhTPP heterogenized on SBA-15-F showed complete conversion of nitrobenzene with exclusive formation of aniline as a product. The catalytic activities were retained in both the systems even after several runs.

Amine-functionalized chabazite (CHA) type silicoaluminophosphate (SAPO-34) materials were prepared under hydrothermal conditions by a direct co-condensation method. Different concentrations of an organo-amine (3-aminopropyltrimethoxysilane) were incorporated into the CHA-type framework under hydrothermal conditions. The crystalline structures of the organoamine modified SAPO-34 materials with different concentrations of amine functionalities were confirmed by powder XRD. The morphology of the materials was confirmed by SEM, FE-SEM, and TEM analysis. The successful incorporation of amine-functionalities into the wall of SAPO-34 framework was confirmed by 29Si and 13C magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy. The acidity and basicity of the materials was studied by NH3 and CO2 temperature programmed desorption (TPD). The resultant amine-functionalized SAPO-34 materials were utilized for the cyclo-addition of CO2 to epoxide in liquid phase medium. The organoamine-modified SAPO-34 acted as a bi-functional (acidic and basic) catalyst. The incorporated amine sites played a crucial role in CO2 activation on the surface, while the acidic sites of the SAPO-34 framework accelerated the epoxide ring opening. Thus, the amine-functionalized SAPO-34 prepared as described in this work can be an effective catalyst for the activation and utilization of CO2 in cyclic carbonate synthesis from epoxides (98%) conversion of epichlorohydrin with 96% selectivity toward cyclic carbonate.

Cerium ions were grafted onto the internal surface of organo-functionalized mesoporous SBA-15 molecular sieves by a post-synthesis method. The resultant SBA-DA-Ce materials were fully characterized by various analytical and spectroscopic techniques including powder XRD, N2 physisorption studies, SEM, FT-IR, DR-UV–Vis, TG-DTA, 29Si and 13C MAS-NMR techniques. The organo-functionality present on the surface was confirmed by the MAS-NMR and FT-IR studies, while the presence of cerium as Ce4+ ions was evident from the DR-UV–Vis studies. The catalytic activities of materials with different cerium ion content were assessed in terms of the oxidation of p-cresol under varying reaction conditions. The diamine-functionalized SBA-15 with 8 mmol of cerium ions per gram of SBA-15 (i.e., SBA-DA-Ce-8) showed the best catalytic activity, with a p-cresol conversion of ~ 87%. Cerium ions were grafted on the surface of functionalized SBA-15 by the post-synthesis method. The resultant SBA-DA-Ce showed promising activity on p-cresol oxidation with a conversion of 87%.

A series of cerium ion-exchanged MCM-22 catalysts was prepared by post-synthetic ion-exchange route. The resultant cerium-exchanged MCM-22 zeolite was systematically characterized using FTIR, powder X-ray diffraction (XRD), N2 adsorption and desorption analysis, scanning electron microscopy, thermogravimetric analysis and diffuse reflectance UV–Vis spectral studies. The XRD pattern and FTIR data confirmed the MCM-22 structure. The diffuse reflectance UV–Vis spectroscopy showed coordination nature of the cerium ions. The cerium exchange MCM-22 zeolite showed promising activity for the esterification of fatty acids, achieving a maximum conversion of 75% at 70 °C in 24 h. Importantly the catalytic activity increases upon recycle due to hydrophic nature of recycled catalyst.

Sweet oranges are produced on large scale all over the world and demanded due to less number of seeds and are better juice quality. A study was carried out with the objective to characterize promising sweet orange cultivars for better quality fruits production under different agro-climatic conditions of Punjab (Pakistan). Fruits of three promising sweet orange (Citrus sinensis L. Osbeck) cultivars viz. ‘Blood Red’, ‘Musambi’ and were harvested from commercial citrus groves at five different locations. Starting from Multan, in the direction of increasing altitude, four more sites viz. Sahiwal, Faisalabad, Sargodha and Chakwal were selected after every 100–150 km distance. Fruits were evaluated in terms of different physical and biochemical characters. Results showed significant influence of climatic conditions on physico-chemical properties of the cultivars at all the locations. Fruits harvested from Multan and Sahiwal showed higher fruit weight, diameter and peel weight. More juicy fruits with higher vitamin C content were produced under mild temperature environmental conditions of Chakwal. Overall, ‘Musambi’ fruits had more total soluble solids and reducing and total sugars. ‘Musambi’ was found to be good source of bioactive compounds i. e. vitamin C and total phenolic content, had the maximum antioxidant activity as compared to ‘Blood Red’ and ‘Succari’ and may be explored as potential cultivar in Sargodha and Chakwal.

Capable of achieving wide control over energy band gap and following optoelectronic properties; the highly mismatched alloys (HMAs) are considered to be promising materials for solar energy conversion devices. The dramatic restructuring of energy bands and density of states in HMAs caused by the replacement of anions with distinctly-mismatched isovalent constituents could further be an important course in improving their thermoelectric efficiency. In this paper, we attempt to explore and address the composition-induced modifications in the electronic band structure and the resultant effects on optical spectra and thermoelectric coefficients of GaN1−xSbx based HMAs in the framework of density functional theory. We observe, the substitution of N by Sb, considerably affects its band structure and split the conduction band minimum (CBM) into sub-bands. With increasing Sb composition, the lowest sub-band stemmed from N-s electrons has experienced drastic downward shift leading to energy gap narrowing. Interestingly, the energy gap narrowing along R- Γ is found to be faster than that of Γ- Γ point leading to an amazing direct to indirect band gap crossover. On the other hand, the composition-induced energy gap narrowing stimulates the red-shift in fundamental absorption edge in both ultraviolet and the infrared regime, making the GaNSb potentially useful material for photovoltaic applications. In addition, substantial effect on the thermoelectric coefficients of GaNSb is also observed via Sb substitution. We obtain larger Seebeck coefficient, improved power factors and figure of merit (ZT) for GaNSb at low Sb substitution and found diminishing effect with the further increase of Sb composition. With enhanced Seebeck coefficient, power factor and ZT values at modest doping levels, GaNSb alloy could be a promising candidate for near or above room temperature thermoelectric applications.

Sagittaria trifolia is a medicinal foodstuff of China and East Asia belonging to the family Alismataceae. Samples of S. trifolia tubers were collected from Meihekow, Siping, Jilin, Harbin and Wuchang from Northeast China. The current study was aimed to evaluate the qualitative and quantitative analysis, antioxidant activity, biochemical analysis and chemical composition of different populations of S. trifolia. By using Folin&ndash, Ciocalteu, aluminium chloride colourimetric and 1,1-diphenyl-1-picrylhydrazyl (DPPH), total phenol and flavonoids content and antioxidant activity was analysed. Furthermore, chemical composition, biochemical analysis and mineral substances were also determined. The results showed the presence of flavonoids, phenols, saponins, tannins, glycosides and steroids except for alkaloids and terpenoids by qualitative analysis. Quantitative analysis revealed that highest total phenol, flavonoids content and antioxidant potential identified from Meihekow, i.e., 2.307 mg GAE/g, 12.263 mg QE/g and 77.373%, respectively. Gas chromatography-mass spectrometry results showed the presence of 40 chemical compounds corresponding to 99.44% of total extract that might be responsible for antioxidant properties. Mineral and biochemical analysis revealed the presence of calcium, magnesium, potassium, sodium, iron, copper, zinc and, carbohydrate, protein, fibre and fat contents, respectively. Interestingly, all S. trifolia populations collected from different locations possess similar composition. The dietary values, phytoconstituents, antioxidant activities and nutritional and curative chemical compounds of S. trifolia are beneficial for the nutritherapy of human beings.

It is a demand of present and future society to develop novel electrocatalysts for overall water splitting with reasonable overpotential and high current density to save environment and become tense from the shortage of fossil fuels. This strategy has boosted catalytic active sites via in situ growth of NiO & MoS2 in addition to nickel foam. The functional electrocatalyst motivated for the excellent activity to produce hydrogen evolution reaction (HER) at low overpotentials of MoS2/NiO. The Tafel slope for HER stands 37 mV/decade it has found excellent in terms of low overpotential practical application in basic media. The structure, morphology, and composition are studied by XRD, SEM, EDS, XPS & HRTEM techniques. The fascinating morphology might allow the fast diffusion of electrolyte towards electrode. A promising strategy of incorporating this simple, cost-effective to develop functional materials which can be exploited for other metal-based sulphides for energy conversion and for diverse applications. The proposed strategy for the preparation of MoS2/NiO nanostructures in the presence of MoSO2 and nickel foam is facile, mass production, could equally, participate for the realization of hydrogen gas production for the purpose of energy. The electro-catalyst is very stable for at least 18 hours. Also, these nanostructure MoS2/NiO) can be regarded as an alternative and promising materials for the different electrochemical applications including fuel cells, lithium ion batteries, overall water electrolysis and other energy storage devices.

The sudden breakout of coronavirus disease (COVID-19) rapidly spread across the globe, leaving no country behind in being affected by the global pandemic in the year 2019–20. As COVID-19 commenced, within months two major Asian giants initiated the norms of social distancing and lockdowns in their societies. The indiscriminate nature of the current pandemic has not only impacted the health and quality of life of people but has also disrupted the global economy, supply chains, and countries all over the world. In food and beverage manufacturing industries, the unanticipated disruption has encumbered its lock on the global food supply chain and service sector as major cities shut down for several months in China and India. Human existence is dependent upon food, which renders energy for activity, growth, and all functions of the body. Although both China and India have shown eminent response to tackle the ongoing pandemic, the food supply chain remains vastly exposed to significant COVID-19 risks. This research primarily investigates the ongoing COVID-19 scenario in two major economies (China and India), delivering insight into the pandemic’s impact within the food and beverage manufacturing sectors, and explores the policies adopted and strategies undertaken for sustainability in food supply chains.

Acetohydroxy acid synthase (AHAS)-inhibiting herbicides are one of the most commonly used herbicides for controlling the growth of Sagittaria trifolia L. in paddy fields in Northeastern China. In this study, we collected five suspected resistant populations of S. trifolia (R1-R5) from three different provinces of Northeastern China. The results of whole-plant bioassays revealed that those populations showed high level of resistance to bensulfuron-methyl with resistance index (GR50 R/S) ranging from 39.90 to 88.50. The results of AHAS-activity assays were consistent with the results of the whole-plant bioassays. The AHAS gene analysis showed that R2 and R3 populations contained Pro-197-Leu mutations that were highly resistant to penoxsulam; R1 and R4 populations contained Pro-197-Ser mutations that were highly resistant to bispyribac‑sodium; R5 population contained Trp-574-Leu mutation that showed high resistance to IMI, PT, PTB and SU herbicides. The AHAS with resistance mutations showed less sensitivity to feedback inhibition by BCAAs and R genotypes had increased free BCAAs.

Cobalt carbonyl cluster was anchored through a facile route on the surface of organo-functionalized SBA-15 molecular sieve by post-synthetic approach. The successful grafting of organofunctional ligand and cobalt carbonyl cluster was evident thorough 29Si-MAS NMR, 13C-MAS NMR and FT-IR studies. The resultant cobalt clusters anchored functionalized SBA-15 material (SBA-15-RCo) showed promising catalytic activity on hydroformylation of 1-octene (97% conversion) with excellent selective towards hydroformylated products (90%).

Adsorptive removal of As(III) and As(V) by a binary Fe(III)–Sn(IV) mixed oxide-coated sand (ITOCS) has shown 89.33 and 93.59% efficiencies from their 500 μg/L solutions, respectively. Batch experiments were performed to optimize contact time, initial concentration, dosage, pH of solutions and temperature. The adsorption data was modeled by Langmuir, Freundlich, Temkin and Dubinin–Radushkevich isotherms at 293, 303 and 313 K. Langmuir adsorption capacities were found to be 82.64 and 227 μg/g, for As(III) and As(V), respectively, at 8.0 g/L dosage, 60 min contact time at solution pH 7. The adsorption process followed pseudo-second order kinetics with film diffusion step controlling the mechanism. Gibbs free energy of adsorption of As(III) and As(V) was found to be −12.5 and −13.42 kJ/mol at 313 K, respectively. Negative values in both cases indicated spontaneous nature of the adsorption process. The values of enthalpy of adsorption were 4.763 and 33.82 kJ/mol for As(III) and As(V), respectively, suggesting endothermic nature of the adsorption process for both ions. The results indicated that ITOCS would find a good place as an adsorbent for the removal of arsenic from water.

A comprehensive analysis of various horticulturally important morphological traits of sixty pear accessions located in five districts of Azad Jammu and Kashmir (Pakistan) was carried out. Several qualitative and quantitative traits were investigated in situ and after the harvesting of leaf and fruit samples. The rich diversity was observed for qualitative traits (i. e. growth habit, blooming time, intensity of flowering, fruit setting, ripening time, productivity, and fruit shape and color) among pear accessions. As for the quantitative traits, significant variation was observed for leaf area (8.96–27.17 cm2), flowering duration (11–24 days), fruit weight (68.1–322.3 g), average fruit length (2.68–9.87 cm) and average fruit width (1.82–8.12 cm) between pear accessions. Based on qualitative and quantitative data, two dendograms were constructed by using cluster analysis which separated pear accessions into three distinct groups. The cluster analysis showed considerable differences between the accessions for qualitative and quantitative traits. Furthermore, a close association between accessions was noted inside the clusters for qualitative and quantitative traits. The results showed rich diversity and similarity between the pear accessions and needs further assessment at molecular level to elucidate their phylogenetic relationship.

Tin dioxide (SnO2) is the most important semiconductor material due to its large number of technological applications. In this work we carried out the electronic and optical properties under pressure of rutile SnO2. The ultra-soft pseudopotential method is used by employing the local density approximation functional proposed by Ceperley-Alder and Perdew-Zunger to calculate the exchange correlation potential within the framework of density functional theory. Firstly we optimized the structure to obtain the ground state energy of the system with the increase of cutoff energy (Fig. 1 (b)). The investigated band structure and density of states show that energy bandgap is increasing with the increase of pressure due to the movement of valence bands from higher to low energy levels and the conduction bands from lower to higher energy levels respectively (Fig. 1 (a)). The effect of pressure on lattice constants demonstrates the increase in lattice constants. Optical properties, comprising refractive index, dielectric function, absorption and energy loss spectrum are investigated. The obtained results are in good agreement with the previous reported theoretical and experimental results.

Preferential reduction of one of the two nitro groups in 3, 5-dinitrosalicylic acid monohydrate has been investigated using experimental charge density analysis from a high-resolution X-rays diffraction data at 100K combined with DFT theoretical calculations. The structure was refined using the classical Independent Atom Model as well as the Multipolar Atom Model. Bond characterization is performed in terms of charge density distribution and the associated topological properties. The theoretical (B3LYP/6-311++G(d,p), SMD/water) electrostatic potential molecular surfaces and atomic charges complimented the mechanism where one of the two nitro groups with higher negative charge gets preferentially reduced. The weak intermolecular interactions and hydrogen bonding are further quantified by the Hirshfeld surface analysis.

Crystal structures of co-crystal salt forms of anti-malarial drug pyrimethamine with benzoic acid in water solvent (I) and gallic acid in ethanol solvent (II) have been studied using X-ray diffraction data collected at room temperature. Refinement of crystal structures were carried out by independent atomic model (IAM), while the electrostatic properties were studied by transferring electron density parameters from an electron density database. Theoretically optimized hydrogen bond distances were used in the refinement procedures as they were found superior to the neutron diffraction distances. Results of both refinements were compared. Three dimensional Hirshfeld surface analysis and two dimensional fingerprint maps of individual molecules are dominated by H⋯H and O⋯H/H⋯O contacts. Topological analysis was carried out using Bader’s theory of Atoms In Molecules (AIM). Electrostatic properties such as dipole moment and electrostatic potential were calculated. Results of this study reveal that the co-crystal formation takes place due to N–H⋯O/N–H⋯O homosynthon. Quantitative and qualitative analysis shows that the synthon is robust one. Density functional theory (DFT) based calculations used to elucidate the factors which drive the co-crystallization, complement the experimental findings. The study highlights the significance of using multipolar parameters to understand the phenomena involved in crystal engineering.

Imidazole derivatives find wide scale and diverse applications. In this work two new imidazole based compounds have been synthesized. Their structures were confirmed using NMR, Mass Spectrometry and IR techniques. In addition, three dimensional structures were elucidated using single crystal X-rays diffraction analysis. The structures were refined using the classical independent atom model and the aspherical pseudo-atom model from an electron density database. The electrostatic properties and the topology of covalent bonds and intermolecular interactions of both the molecules were quantified on the basis of transferred electron density parameters. This study encourages the use of transferability principle for routine structure analysis as it gives better refinement statistics and reliable estimation of chemical reactivity through the study of electrostatic properties.

In the current research, a facile and green one pot synthesis of new gabapentin-lactams (G(2)-G(8)) has been achieved by reacting gabapentin (G(1)) with a variety of sulfonyl chlorides. The new lactamization protocol is furnished under the green solvent i.e., water and reaction was completed in a short period of time by just stirring at room temperature. Whereas in some cases, annulation could not happen and furnished un-cyclized sulfonamide products (G(9)-G(12)). The structures of the targeted compounds were established by elemental analysis, FT-IR, H-1-NMR and mass spectrometry. The crystals of some new lactams (G(2), G(3), G(4), and G(8)) were also evaluated by single crystal X-ray diffraction.

The crystal structure of the cocrystal salt form of the antimalarial drug pyrimethamine with 2,4-dihydroxybenzoic acid in methanol [systematic name: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dihydroxybenzoate methanol monosolvate, C12H14ClN4 +·C7H5O4 −·CH3OH] has been studied using X-ray diffraction data collected at room temperature. The crystal structure was refined using the classical Independent Atom Model (IAM) and the Multipolar Atom Model by transferring electron-density parameters from the ELMAM2 database. The Cl atom was refined anharmonically. The results of both refinement methods have been compared. The intermolecular interactions have been characterized on the basis of Hirshfeld surface analysis and topological analysis using Bader's theory of Atoms in Molecules. The results show that the molecular assembly is built primarily on the basis of charge transfer between 2,4-dihydroxybenzoic acid and pyrimethamine, which results in strong intermolecular hydrogen bonds. This fact is further validated by the calculation of the electrostatic potential based on transferred electron-density parameters.

Prednisolone acetate {systematic name: 2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate}, is an ophthalmic drug that belongs to the class of corticosteroids. Its crystal structure was refined using the classical independent atom model (IAM) and a transferred multipolar atom model using the ELMAM2 database. The results of both refinements have been compared. The ELMAM2 refinement was found to be superior in terms of the refinement statistics. It has been shown that certain electron-density-derived properties can be calculated on the basis of the transferred parameters for crystals which diffract to ordinary resolution. The procedure proves helpful in understanding the mode of action of the drug molecule.

Biotransformation is the structural modification of compounds using enzymes as the catalysts and it plays a key role in the synthesis of pharmaceutically important compounds. 10β,17β-Dihydroxy-17α-methylestr-4-en-3-one dihydrate, C19H28O3·2H2O, was obtained from the fungal biotransformation of methyloestrenolone. The structure was refined using the classical independent atom model (IAM) and a transferred multipolar atom model using the ELMAM2 database. The results from the two refinements have been compared. The ELMAM2 refinement has been found to be superior in terms of the refinement statistics. It has been shown that certain electron-density-derived properties can be calculated on the basis of the transferred parameters for crystals which diffract to ordinary resolution.

International audience; The experimental and theoretical charge densities of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione, a precursor in the synthesis of thiophene-based semiconductors and organic solar cells, are presented. A dummy bond charges spherical atom model is applied besides the multipolar atom model. The results show that the dummy bond charges model is accurate enough to calculate electrostatic-derived properties which are comparable with those obtained by the multipolar atom model. The refinement statistics and the residual electron density values are found to be intermediate between the independent atom and the multipolar formalisms.

Shale gas has been an important source of natural gas and is expected to contribute 30% towards the global output by 2040. Shale formations also have CO2 sequestration potential, which could be used to mitigate the greenhouse gas emissions. A quarter of Malaysian's sedimentary comprises of black shale formations. In this article, we evaluated the CO2 sequestration potential of some of Malaysian's formation under sub-critical conditions, and we correlate shale's characteristics to CO2 storage behaviour under sub-critical conditions. The evaluation is based on total organic carbon (TOC wt. %) contents, mineralogical compositions, particle size distribution PSD of mesopores and micropores. The results show that total organic carbon measured by TOC analyser ranges between 0.5wt. % to 12.1wt%. Bulk mineralogical composition was semi-quantified using X-ray Diffraction (XRD). Non-clay composition varies between ~35 wt.% to ~75 wt. %, which is dominated by quartz. All samples also contain clay minerals such as kaolinite and illite at different range. The CO2 adsorption isotherm results show that KH sample adsorb the most while in contrast the KL samples adsorb the least of CO2. Positive correlation between organic content and CO2 adsorption was observed in most samples, indicating that formations with high organic content has higher CO2 sequestration potential. Mineralogical composition also influence the CO2 adsorption, for instance, illite has lower surface area and pore volume compare with some other clays, subsequently, its presence reduced the CO2 storage potential on KL sample. However, the application of this observation may not fit to other formations due to the high degree of heterogeneity of shale formations.

Purpose : To identify a novel source of terpenoid anticancer compounds from P. juliflora (Sw.) DC. (Leguminosae) pods as a medicinal substitute for cancer medicines. Methods : The pods were collected, dried and pulverized. The ethanol extract was prepared by maceration. Various phyto-constituents were detected in the extract by UV-VIS spectroscopy at a wavelength ranging from 200 - 800 nm. The molecular formula, chemical structure, and percent peak area of these phyto-constituents were determined by gas chromatography-mass spectrometry (GC-MS). attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) was used for functional group determination of bioactive compounds. Results : P. juliflora pods were rich in tannins, carotenoid and terpenoids. Nineteen bioactive compounds were detected. Out of these, thirteen are here reported for the first time with four of them exhibiting anticancer activities, while two belong chemically to terpenoids. Furthermore, FTIR established characteristic peaks for the various biologically-active functional groups. Conclusion : The results show that P. juliflora pods is a valuable source of anticancer, antitumor and chemoprotective compounds, especially terpenoids, that can potentially be developed as alternatives to current painful and costly cancer therapies. Keywords : Prosopis juliflora (Sw.) DC., Anticancer terpenoids, Attenuated total reflectance-FTIR, Herbal medicine

International audience; Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr. For further information see http://journals.iucr.org/services/authorrights.html Acta Cryst. (2015). D71, 954-968 Zarychta et al. · Cholesterol oxidase research papers 954 http://dx. Examination of protein structure at the subatomic level is required to improve the understanding of enzymatic function. For this purpose, X-ray diffraction data have been collected at 100 K from cholesterol oxidase crystals using synchrotron radiation to an optical resolution of 0.94 Å. After refinement using the spherical atom model, nonmodelled bonding peaks were detected in the Fourier residual electron density on some of the individual bonds. Well defined bond density was observed in the peptide plane after averaging maps on the residues with the lowest thermal motion. The multipolar electron density of the protein-cofactor complex was modelled by transfer of the ELMAM2 charge-density database, and the topology of the intermolecular interactions between the protein and the flavin adenine dinucleotide (FAD) cofactor was subsequently investigated. Taking advantage of the high resolution of the structure, the stereochemistry of main-chain bond lengths and of C OÁ Á ÁH-N hydrogen bonds was analyzed with respect to the different secondary-structure elements.

Heat stress during reproductive and grain filling phases adversely affects the growth of cereals through reduction in grain’s number and size. However, exogenous application of antioxidants, plant growth regulators and osmoprotectants may be helpful to minimize these heat induced yield losses in cereals. This two year study was conducted to evaluate the role of exogenous application of ascorbic acid (AsA), salicylic acid (SA) and hydrogen peroxide (H2O2) applied through seed priming or foliar spray on biochemical, physiological, morphological and yield related traits, grain yield and quality of late spring sown hybrid maize. The experiment was conducted in the spring season of 2007 and 2008. We observed that application of AsA, SA and H2O2 applied through seed priming or foliar spray improved the physiological, biochemical, morphological and yield related traits, grain yield and grain quality of late spring sown maize in both years. In both years, we observed higher superoxide dismutase (SOD), catalase (CAT) and peroxidase (POD) activity in the plants where AsA, SA and H2O2were applied through seed priming or foliar spray than control. Membrane stability index (MSI), relative water contents (RWC), chlorophyll contents, grain yield and grain oil contents were also improved by exogenous application of AsA, SA and H2O2 in both years. Seed priming of AsA, SA and H2O2was equally effective as the foliar application. In conclusion, seed priming with AsA, SA and H2O2 may be opted to lessen the heat induced yield losses in late sown spring hybrid maize. Heat tolerance induced by ASA, SA and H2O2 may be attributed to increase in antioxidant activities and MSI which maintained RWC and chlorophyll contents in maize resulting in better grain yield in heat stress conditions.

International audience; Bromoethyl sulfonium trifluoromethanesulfonate is a salt complex in which a sulphur atom makes three covalent bonds. This molecule has been proved to act as an efficient annulation reagent which results in the formation of synthetically challenging and pharmaceutically important 4-, 5-, 6-and 7-membered heterocycles in excellent yields. The charge density of the molecule was determined from both experimentally and theoretically derived diffraction data. The stereochemistry and electron density topology of the sulfonium group was analysed. To understand the chemical reactivity of the molecule, the electrostatic potential difference between the two carbon atoms of the bromoethyl group was investigated. It has been considered that the hydrogen atoms on the carbon atom bound to sulphur are more acidic in character due to their vicinity with the triply covalently bonded positively charged sulphur atom. The electropositivity of the S-attached and Br-attached methylene groups are compared in the experimental and theoretical charge densities using topological atomic charges and electrostatic potential at the molecular surface.

International audience; An extensive survey of Cambridge Structural Database was carried out to study the directionality and stereochemistry of hydrogen bonds with an oxygen acceptor including carbonyl, alcohols, phenols, ethers, and esters groups. The results obtained through this survey are correlated with the charge density of these different chemical groups. The electron density of these different oxygen atom types shows striking dissimilarities in the electron lone pair configuration. Esters and ethers with the C–O–C oxygen atom located in an aromatic cycle display merged lone pairs lobes, which is not the case when one of the bonded carbon atoms has sp3 hybridization. The positions of the lone pairs in the deformation electron density maps derived from theoretical calculation and from experimental charge density generally agree with the notable exception of phenols and C(sp3) esters. The experimental studies show generally lone pairs lobes that are closer to each other. Differences are found within COH groups: the two electron lone pairs are slightly closer in phenol oxygen atoms compared with alcohols in theoretical electron densities. In experimental charge densities, the discrepancy is more drastic because the two lone pair lobes appear merged in phenols; this might be due to a resonance effect with the neighboring sp2 carbon atom. This difference in the configuration of the two electron lone pairs affects the directionality of hydrogen bonds. For phenols, the preferred donor hydrogen atom position is close to the COH plane, while for alcohols, it is out of plane with the direction O···Hdonor forming an angle of around 30° to the COH plane. The number of H-bonds occurring with the donor hydrogen atom pointing toward the middle of the two lone pairs is small for carbonyl, contrary to alcohols and phenols. Also H-bonds involving alcohol/phenol acceptors have a stronger tendency to occur in directions close to the electron lone pair plane than for carbonyl. As expected, the directional attraction of hydrogen bond donors toward the lone pairs is much more pronounced for short H···O distances. This study could have implications in the design of force fields, in molecular recognition, in supramolecular crystal engineering, and in drug design.

International audience; The title compound, C 16 H 16 Br 2 O 4 S 2 , which is a precursor for the synthesis of oligothiophenes and their substituted homo-logues, was synthesized and its X-ray crystal structure determined at 100 K. The experimental electron-density parameters for the available atom types were transferred from the ELMAM2 database. The compound lies about an inversion centre, which coincides with the mid-point of a C—C bond. The molecules in the crystal are linked by several types of weak interactions; the largest contact surfaces are for HÁ Á ÁH and HÁ Á ÁBr. Comment In the recent past, oligothiophenes and their substituted homologues have attracted the attention of the scientific community as they are a promising class of organic semiconductor materials for applications in the production of organic field-effect transistors and as electronic devices (Roncali, 1992). These-conjugated materials have found important applications, for example in organic solar cells (Ma et al.

The multipolar atom model, constructed by transferring the charge-density parameters from an experimental or theoretical database, is considered to be an easy replacement of the widely used independent atom model. The present study on a new crystal structure of quercetin monohydrate [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate], a plant flavonoid, determined by X-ray diffraction, demonstrates that the transferred multipolar atom model approach greatly improves several factors: the accuracy of atomic positions and the magnitudes of atomic displacement parameters, the residual electron densities and the crystallographic figures of merit. The charge-density features, topological analysis and electrostatic interaction energies obtained from the multipole models based on experimental database transfer and periodic quantum mechanical calculations are found to compare well. This quantitative and comparative study shows that in the absence of high-resolution diffraction data, the database transfer approach can be applied to the multipolar electron density features very accurately.