Activities of pumpkin seed oil against Biomphalaria alexandrina snails and the infective stages of Schistosoma mansoni with special emphasis on genotoxic and histopathological alterations.

Schistosomiasis is a serious health issue in tropical regions, and natural compounds have gained popularity in medical science. This study investigated the potential effects of pumpkin seed oil (PSO) on Biomphalaria [B.] alexandrina snails (Ehrenberg, 1831), Schistosoma [S.] mansoni (Sambon, 1907) miracidium, and cercariae. The chemical composition of PSO was determined using gas chromatography/mass spectrometry. A bioassay was performed to evaluate the effects of PSO on snails, miracidia, and cercariae. The results showed no significant mortality of B. alexandrina snails after exposure to PSO, but it caused morphological changes in their hemocytes at 1.0 mg/ml for 24 hours. PSO exhibited larvicidal activity against miracidia after 2 hours of exposure at a LC50 of 618.4 ppm. A significant increase in the mortality rate of miracidia was observed in a dose- and time-dependent manner, reaching a 100% death rate after 10 minutes at LC90 and 15 minutes at LC50 concentration. PSO also showed effective cercaricidal activity after 2 hours of exposure at a LC50 of 290.5 ppm. Histological examination revealed multiple pathological changes in the digestive and hermaphrodite glands. The PSO had genotoxic effects on snails, which exhibited a significant increase [p≤0.05] in comet parameters compared to the control. The findings suggest that PSO has potential as a molluscicide, miracidicide, and cercaricide, making it a possible alternative to traditional molluscicides in controlling schistosomiasis.

Influence of copper(I) nicotinate complex on the Notch1 signaling pathway in triple negative breast cancer cell lines.

Triple negative breast cancer (TNBC) is a subtype of breast cancer which is characterized by its aggressiveness, poor and short overall survival. In this concept, there is a growing demand for metal-based compounds in TNBC therapy as copper complex that have a less toxic effect on normal cells and could stimulate apoptotic cell death. Additionally, Notch1 signaling pathway has received great attention as one of the most important potential targets for developing a novel therapeutic strategy. The present study is an attempt to assess the promising chemotherapeutic activities of copper(I) nicotinate (CNC) through its impact on the expression of downstream genes of Notch1 signaling pathway and the cell fate of TNBC. The co-treatment of TNBC cells with doxorubicin (Doxo) and CNC was also investigated. To approach the objective of the present study, TNBC cell lines; HCC1806 and MDAMB231, were utilized. MTT assay was used to determine the IC50 values of CNC and Doxo. After treatment, microtubule-associated protein light chain3 (LC3) were determined by flow cytometry. Additionally, qRT-PCR technique was used to detect the changes in genes levels that are involved Notch1 signaling pathway. Moreover, autophagosomes were monitored and imaged by Transmission electron microscopy. Treatment of TNBC cells with CNC modulated Notch1 signaling pathway in different manners with respect to the type of cells and the applied dose of CNC. The observed effects of CNC may reflect the possible anti-cancer activities of CNC in both types of TNBC. However, cell type and CNC dose should be considered.

Development of an antimicrobial inorganic polymer based on fly ash and metakaolin incorporated by nano-TiO2 for reactive dye removal.

Advanced and eco-friendly construction materials are being developed to reduce pollution and improve wastewater treatment efficiency. One such material is a photocatalytic nanocomposite that uses industrial wastes and natural substances to eliminate pollution. A recent study explored using an inorganic polymer composite (FM) made from a mixture of 70% fly ash and 30% metakaolin, with sodium hydroxide and sodium silicate as an alkali activator. The study evaluated the mechanical and hydration characteristics of the FM composite after 28 days in 100% humidity at room temperature. The study also examined the effect of adding 2.5 wt.% of Nano-TiO2 to FM composite and how it affects its properties. Results indicate that adding Nano-TiO2 to FM composite enhances its mechanical, antibacterial, and photocatalytic capabilities. Specifically, FM-TiO2 composite showed 90% removal of reactive blue 19 dye effluent in sunlight after 90 min, making it an excellent choice for sustainable wastewater treatment. This study presents a cost-effective, eco-friendly solution to wastewater treatment, with added antimicrobial properties from Nano-TiO2.

Synthesis of New Monoazo Disperse Dyes for Dyeing Polyester Fabric Using Two Different Dyeing Methods: Demonstration of Their Antibacterial and Anticancer Activities.

3-(dimethylamino)-1-phenylprop-2-en-1-ones were obtained with good yields by reacting dimethylformamide dimethylacetal with different methyl ketones. 3-oxo-3-phenyl-2-(2-phenylhydrazono)propanals disperse dyes were obtained via reacting of 3-(dimethylamino)-1-phenylprop-2-en-1-ones with phenyldiazonium chloride. The novel dyes were used in dyeing polyester fabrics through two different dyeing methods at temperatures of 100 and 130 °C. We found that the color strength when using the dyeing method at 130 °C was better than the dyeing method at 100 °C. The fastness properties of dyed fabrics with these new disperse dyes were studied and gave very good results (except for fastness to light, which gave moderate results). The new dyes were evaluated against some different types of bacteria and cancer, which showed excellent and promising results for the possibility of using these dyes as antibacterial and anticancer agents.

Green Synthesis of the Effectively Environmentally Safe Metakaolin-Based Geopolymer for the Removal of Hazardous Industrial Wastes Using Two Different Methods.

Untreated wastewater pollution causes environmental degradation, health issues, and ecosystem disruption. Geopolymers offer sustainable, eco-friendly alternatives to traditional cement-based materials for wastewater solidification and removal. In this study, we investigate how wastewater containing organic and inorganic pollutants can be removed using geopolymer mixes based on metakaolin incorporation with cement kiln dust as an eco-friendly material. The present investigation compares the efficacy of two different techniques (solidification and adsorption) for reducing dye contaminants and heavy metals from wastewater using a geopolymer based on metakaolin incorporation with cement kiln dust. This study investigated the adsorption capacity of a geopolymer based on metakaolin incorporating two different ratios (20% and 40% by weight) of cement kiln dust (MC1 and MC2) for the reactive black 5 dyeing bath effluent (RBD) only and in a combination of 1200 mg/L of Pb2+ and Cd2+, each separately, in aqueous solutions under different adsorption parameters. The results of the adsorption technique for the two prepared geopolymer mixes, MC1 and MC2, show that MC1 has a higher adsorption activity than MC2 toward the reactive black 5 dyeing bath effluent both alone and in combination with Pb2+ and Cd2+ ions separately. The study also looked at using MC1 mix to stabilize and solidify both the dyeing bath effluent alone and its combination with 1200 mg/L of each heavy metal individually inside the geopolymer matrix for different time intervals up to 60 days of water curing at room temperature. The geopolymer matrix formed during the process was analyzed using FTIR, SEM, and XRD techniques to examine the phases of hydration products formed. The results showed that MC1 effectively adsorbs, stabilizes, and solidifies the dying bath effluent for up to 60 days, even with high heavy metal concentrations. On the other hand, geopolymer mixes showed an increase in mechanical properties when hydration time was increased to 60 days. According to our findings, the type of geopolymer developed from metakaolin and 20 wt.% cement kiln dust has the potential to be employed in the treatment of wastewater because it has good adsorption and solidification activity for the reactive black 5 dye effluent alone and for a mixture of dye pollutants with both Pb2+ and Cd2+ ions separately. Our results have significant implications for wastewater treatment and environmental remediation efforts, as they offer a sustainable solution for managing hazardous waste materials.

Immobilization Approach as a Creative Strategy to Remove Reactive Dye Red 195 and Cu2+ Ions from Wastewater Using Environmentally Benign Geopolymer Cement.

Water is a resource that is essential to almost all phases of industrial and manufacturing operations globally. It is important to handle the wastewater generated professionally. The textile industry is one of the major global polluters, with textile producers responsible for one-fifth of all industrial water pollution worldwide. In contrast, heavy metal contamination has developed into a critical, expanding global environmental problem. Geopolymer is a cementitious constituent of amorphous aluminosilicates derived from natural or industrial wastes. It is produced using the polymerization of aluminosilicate raw ingredients in an alkaline atmosphere. The aim of this study is to evaluate the application of eco-friendly geopolymer cement in the immobilization technique for the treatment of wastewater including heavy metals and dyes. Geopolymer cement pastes were organized using slag and fly ash as an aluminosilicate source, (1:1) sodium silicate and sodium hydroxide 15 wt.% as an alkali activator in the presence of organic dye pollutant reactive red 195, and Cu2+ ions (700 ppm) at different hydration times for up to 28 days. The physicochemical and mechanical properties of the prepared geopolymer cement mixes were further examined in relation to reactive dye pollutant and Cu2+ ions. The hydration characteristic was examined using the compressive strength and % of total porosity tests, as well as FTIR and XRD studies. Our findings support the 100% immobilization of both Cu2+ ions and organic dye pollutants in prepared geopolymer pastes for up to 28 days of hydration. Additionally, adding both Cu2+ ions and dye pollutants to the prepared geopolymer paste improves its mechanical properties, which is also supported by FTIR data. XRD and FTIR studies showed that the Cu2+ ions and dying bath effluent addition have no influence on the kind of hydration products that are produced. On the other hand, the geopolymerization process is negatively impacted by the presence of Cu2+ ions alone in the geopolymer paste.

One pot synthesis of two potent Ag(I) complexes with quinoxaline ligand, X-ray structure, Hirshfeld analysis, antimicrobial, and antitumor investigations.

In one pot, the self-assembly of AgNO3 and 2-chloroquinoxaline (2Cl-quinox) in water-ethanol mixture afforded two novel crystalline Ag(I) complexes. The major product is the polymeric complex [Ag(2Cl-quinox)(NO3)]n; (1), while the minor product (2) comprises two molecules which are the monomeric [Ag(2Cl-quinox)2(NO3)]; (2a) and polymeric [Ag(2Cl-quinox)(NO3)]n; (2b) complexes. The single crystal X-ray structure revealed that 1 and 2b are made up of two-dimensional infinite sheets. In contrast, 2a is a monomeric complex which has a highly distorted tetrahedral geometry around Ag(I) center. In all cases, the 2Cl-quinox molecule acts as a terminal monodentate ligand. Complexes 1 and 2b have similar molecular structures and also have almost similar crystal packing. Using Hirshfeld surface analysis, the O…H hydrogen bonds and π-π stacking interactions contributed significantly to the molecular packing. Both complexes have broad-spectrum action towards multi drug-resistance bacteria. The most effective function of 2 is against Proteus morganii, with a MIC value of 8 µg/mL. Complex 2 (IC50 = 5.93 ± 0.52 µg/mL) has remarkably greater cytotoxic effect against lung carcinoma (A-549) than cis-platin (IC50 = 7.5 ± 0.69 µg/mL) and AgNO3 (IC50 = 14.7 ± 0.53 µg/mL). The higher Ag-content in 2 could be the main reason for its higher cytotoxicity than 1.

Green synthesis of novel stable biogenic gold nanoparticles for breast cancer therapeutics via the induction of extrinsic and intrinsic pathways.

Biosynthesis of gold nanoparticles (AuNPs) using algal polysaccharides is a simple, low-cost, and an eco-friendly approach. In the current study, different concentrations of Arthospira platensis exopolysaccharides (EPS) were used to synthetize AuNPs via the reduction of gold ions. The biologically synthesized AuNPs (AuNPs1, AuNPs2, AuNPs3) were prepared in 3 different forms through the utilization of three different ratios of EPS-reducing agents. AuNPs analysis confirmed the spherical shape of the EPS-coated AuNPs. Furthermore, AuNPs prepared by EPS and L-ascorbic acid (AuNPs3) showed more stability than the AuNPs colloidal solution that was prepared using only L-ascorbic acid. Analysis of the antimicrobial effects of AuNPs showed that E. coli was the most sensitive bacterial species for AuNPs3 and AuNPs1 with inhibition percentages of 88.92 and 83.13%, respectively. Also, safety assay results revealed that AuNPs3 was the safest biogenic AuNPs for the tested noncancerous cell line. The anticancer assays of the biogenic AuNPs1, AuNPs2, and AuNPs3 against MCF-7 cell line indicated that this cell line was the most sensitive cell line to all treatments and it showed inhibition percentages of 66.2%, 57.3%, and 70.2% to the three tested AuNPs, respectively. The AuNPs also showed abilities to arrest MCF-7 cells in the S phase (77.34%) and increased the cellular population in the sub G0 phase. Gene expression analysis showed that AuNPs3 down regulated Bcl2, Ikapα, and Survivn genes in MCF-7 treated-cells. Also, transmission electron microscopy (TEM) analysis of MCf-7 cells revealed that AuNPs 3 and AuNPs2 were localized in cell vacuoles, cytoplasm, and perinuclear region.

Women's reproductive span: a systematic scoping review.

STUDY QUESTION: What is the scope of literature regarding women's reproductive span in terms of definitions, trends and determinants? SUMMARY ANSWER: The scoping review found a wide variation in definitions, trends and determinants of biological, social and effective women's reproductive span. WHAT IS KNOWN ALREADY: A woman's reproductive span refers to her childbearing years. Its span influences a woman's reproductive decisions. STUDY DESIGN SIZE DURATION: A systematic scoping review was conducted. We searched MEDLINE, PubMed, JSTOR, CINAHL, Web of Science and Scopus electronic databases from inception to January 2021 without imposing language or date restrictions. We searched unpublished sources including the Global Burden of Disease, Demographic and Health Surveys, and National Health and Nutrition Examination Surveys. The list of relevant references was searched by hand. Sixty-seven reports on women's reproductive span were included in this review. PARTICIPANTS/MATERIALS SETTING METHODS: This scoping systematic review followed an established framework. The reporting of this scoping review followed the reporting requirements provided in the Preferred Reporting Items for Systematic Reviews and Meta-Analyses, Extension for Scoping Reviews. Identified records were independently screened and data were extracted. We performed conceptual synthesis by grouping the studies by available concepts of reproductive span and then summarized definitions, measures used, temporal trends, determinants, and broad findings of implications on population demographics and assisted reproduction. Structured tabulation and graphical synthesis were used to show patterns in the data and convey detailed information efficiently, along with a narrative commentary. MAIN RESULTS AND THE ROLE OF CHANCE: A total of 67 relevant reports on women's reproductive span were published between 1980 and 2020 from 74 countries. Most reports (42/67) were cross-sectional in design. Literature on reproductive span was conceptually grouped as biological (the interval between age at menarche and age at menopause), effective (when a woman is both fertile and engaging in sexual activity) and social (period of exposure to sexual activity). We summarized the working definitions, trends and determinants of each concept. Few articles addressed implications on demographics and assisted reproduction. LIMITATIONS REASONS FOR CAUTION: A formal assessment of methodological quality of the included studies was not performed because the aim of this review was to provide an overview of the existing evidence base regardless of quality. WIDER IMPLICATIONS OF THE FINDINGS: The review produced a comprehensive set of possible definitions of women's reproductive span, trends, and potential determinants. Further advancement of these findings will involve collaboration with relevant stakeholders to rate the importance of each definition in relation to demography and fertility care, outline a set of core definitions, identify implications for policy, practice or research and define future research opportunities to explore linkages between reproductive spans, their determinants, and the need for assisted reproduction. STUDY FUNDING/COMPETING INTERESTS: This work received funding from the UNDP-UNFPA-UNICEF-WHO-World Bank Special Programme of Research, Development and Research Training in Human Reproduction (HRP), a cosponsored programme executed by the World Health Organization (WHO). The authors had no competing interests. STUDY REGISTRATION NUMBER: N/A.

Synthesis, X-ray Structure, Hirshfeld, DFT and Biological Studies on a Quinazolinone-Nitrate Complex.

The reaction of 4-hydroxyquinazoline (4HQZ) with aqueous solution of nitric acid afforded the corresponding quinazolinone-nitrate (4HQZN) complex in very good yield. The crystal structure of 4HQZN was determined and its structural and supramolecular structural aspects were analyzed. 4HQZN crystallized in the space group P21/c and monoclinic crystal system with one [4HQZ-H]+[NO3]- formula and Z = 4. Its supramolecular structure could be described as a 2D infinite layers in which the 4HQZN molecules are connected via N-H…O and C-H…O hydrogen bridges. Using DFT calculations, the relative stability of five suggested isomers of 4HQZN were predicted. It was found that the medium effects have strong impact not only on the isomers' stability but also on the structure of the 4HQZN. It was found that the structure of 4HQZN in DMSO and methanol matched well with the reported X-ray structure which shed the light on the importance of the intermolecular interactions on the isomers' stability. The structure of 4HQZN could be described as a proton transfer complex in which the nitrate anion acting as an e-donor whiles the protonated 4HQZ is an e-acceptor. In contrast, the structure of the isolated 4HQZN in gas phase and in cyclohexane could be described as a 4HQZ…HNO3 hydrogen bonded complex. Biological screening of the antioxidant, anticancer and antimicrobial activities of 4HQZ and 4HQZN was presented and compared. It was found that, 4HQZN has higher antioxidant activity (IC50 = 36.59 ± 1.23 µg/mL) than 4HQZ. Both of 4HQZ and 4HQZN showed cell growth inhibition against breast (MCF-7) and lung (A-549) carcinoma cell lines with different extents. The 4HQZ has better activity with IC50 of 178.08 ± 6.24 µg/mL and 119.84 ± 4.98 µg/mL, respectively. The corresponding values for 4HQZN are 249.87 ± 9.71 µg/mL and 237.02 ± 8.64 µg/mL, respectively. Also, the antibacterial and antifungal activities of 4HQZN are higher than 4HQZ against all studied microbes. The most promising result is for 4HQZN against A. fumigatus (MIC = 312.5 µg/mL).

A new antidiabetic foot bacteria formula from marine chitosan nanosilver-metal complex.

In more than two-thirds of the diabetic foot ulcer (DFUs) cases, lower limb amputation of foot ulceration is caused by the infection. The role of transition a metal complex as a therapeutic compound is becoming increasingly important. In vitro, four groups of antibiotics and one sulfa drug were tested against diabetic foot resistant bacteria. Using three concentrations of two different prepared metal complexes: copper (Cu) and silver (Ag) - isoniazid (Iso) and nicotinamide (Nicot) were tested against diabetic foot isolates. Results revealed that ß-lactam drugs (cephradine and piperacillin) showed the minimum averages of MIC 265 µg/ml against Gram-positive and Gram-negative isolates. Silver isoniazid (Iso-Ag-1) metal complex was selected depending on the maximum averages of MIC against both types of clinical isolates. The combination between ß-lactams and Iso-Ag-1 showed maximum FICI averages of 0.24 for Gram-positive and 0.28 for Gram-negative. In addition, a combination between Iso-Ag-1 with squilla chitosan nanoparticles (CSSq-nAg) showed averages of synergistic index by 0.23 against Staphylococcus aureus and 0.13, 0.30, and 0.27 against E. coli, K. pneumoniae, and Ps. aeruginosa, respectively. Final formula of Iso-Ag-1+CSSq-nAg + ß-lactams (cephradine and piperacillin) showed a synergistic effect at FICI = 0.044 and 0.047, against G+ve and -ve, respectively. These two combinations showed a slight toxicity against the water flea Daphnia magna by 3.49 and 3.6 ppm, respectively. Results suggest the use of Iso-Ag-1-CSSq-nAg as enhancing agent in combination with ß-lactams as a blind therapy in pharmaceutical preparations.

Monocyte/granulocyte to lymphocyte ratio and the MELD score as predictors for early recurrence of hepatocellular carcinoma after trans-arterial chemoembolization.

BACKGROUND: The first-line treatment option for intermediate-stage hepatocellular carcinoma is trans-arterial chemoembolization (TACE). Blood indices, such as lymphocyte/monocyte ratio (LMR), lymphocyte count, neutrophil/lymphocyte ratio (NLR), platelet/lymphocyte ratio (PLR), monocyte-granulocyte/lymphocyte ratio (MGLR) and red blood cell distribution width (RDW), are prognostic biomarkers in certain diseases. The model for end-stage liver disease (MELD) and Child-Turcotte-Pugh (CTP) scores have been designed for patients with cirrhosis waiting for liver transplantation and in patients with hepatocellular carcinoma. We hypothesized possible roles for these blood indices, and the MELD and CTP scores as predictors for early recurrence of hepatocellular carcinoma after TACE. METHODS: Routine laboratory indices determined the NLR, LMR, MGLR, RDW, PLR, as well as MELD and CTP scores in 147 patients. Sensitivity and specificity of the indices for hepatocellular carcinoma recurrence 36 months after TACE were estimated by receiver operator characteristic curve. RESULTS: In multivariate regression analysis, only male sex, the lymphocyte count, CTP, the MGLR and the MELD score significantly (P < 0.01) predicted recurrence. The area under curve (AUC) for detection of recurrence for MGLR at a cut-off value 2.75 was 0.63 (95% CI 0.54-0.72) with sensitivity 70.7%, specificity 59.2% and accuracy 63%. The MELD score at cut-off value 9.5 had diagnostic performance with AUC 0.71 (0.63-0.79), sensitivity 80% and specificity 55.8% and accuracy 71.3%. CONCLUSIONS: High MGLR and MELD scores are linked to increasing frequency of hepatocellular carcinoma recurrence after TACE and could be used as novel, simple, non-invasive prognostic tests.

Antitumor Activity of Copper (I)-Nicotinate Complex and Autophagy Modulation in HCC1806 Breast Cancer Cells.

BACKGROUND: Squamous cell cancer is a heterogeneous aggressive disease, therefore, its treatment is challenging. Increased attention has been paid to metal complexes as anticancer drugs. However, new insights towards autophagy have been recognized due to its role in tumor cell death or survival. OBJECTIVE: To clarify the antitumor activity of copper (I) nicotinate complex (CNC) as new therapeutic agent and understand the role of autophagy modulation as a prospective target for the advancement of efficient therapeutic agent for treatment. METHOD: Viability of MDA-MB-231 and HCC1806 cells and IC50 values of CNC for both cell lines were assessed by MTT assay. Also, the viability and IC50 values of Torin1 and Chloroquine (CQ) were assessed only in HCC1806 cells by MTT assay. The level of microtubule-associated protein 1 light chain 3 (LC3) was assessed by ELISA. Real time PCR was used to detect the changes in NBR1 gene expression. Cell cycle distribution and quantitative detection of acid vesicular organelles (AVOs) were determined by flow cytometry. Fluorescence microscope was used for qualitative detection of AVOs. Modulation of autophagy was carried out by Torin1 as inducer and CQ as inhibitor. RESULTS: CNC restrained the growth, in a dose-dependent manner, and induced cell death in human HCC1806 cell line. In addition, the CNC treated cells displayed inhibition of autophagy, as indicated by reduction of AVOs, decrease in LC3 protein level and up regulation of NBR1 gene expression. CONCLUSION: CNC, as an autophagy inhibitor and pro-apoptotic agent, could be a promising anti-cancer agent either alone or in combination with other therapeutic drugs.

Ultrasonographic wall thickness measurement of the upper and lower uterine segments in the prediction of the progress of preterm labour.

OBJECTIVE: To assess the role of ultrasonographic measurement of the upper and lower uterine segments wall thickness in predicting the progress of preterm labour in patients presenting with preterm labour pains. STUDY DESIGN: Fifty pregnant women presenting at Obstetrics Department - Suez Canal University, Egypt with regular lower abdominal pains and diagnosed as having preterm labour were enrolled in the study. MATERIALS AND METHODS: Measurements of the upper and lower uterine segments wall thickness by transabdominal ultrasonography in-between contractions and with full bladder were taken. The upper/lower uterine wall thickness ratio was calculated and correlated to the progress of the preterm labour and to the response to tocolytics. RESULTS: The ultrasonographic upper/lower uterine wall thickness ratio was directly related to the progress of preterm delivery (PTD). The change in this ratio is correlated inversely with the response to tocolysis. Using the ROC curve, when the upper/lower uterine wall thickness ratio was ≤ 1.26 the sensitivity was 94.74 and the specificity was 100.00, and when the ratio was ≤ 1.52 the sensitivity was 100.00 and the specificity was 83.33. CONCLUSIONS: These data may serve as a baseline ultrasonographic reference values for further studies in prediction the progress of preterm labour in patients presenting with preterm labour pains.

Synthesis of two new silver(I) complexes with 3-bromoquinoline: Molecular structure, spectroscopic characterizations and DFT studies.

Two new Ag(+) complexes with 3-bromoquinoline (3BrQ) have been synthesized and characterized using elemental analysis, FTIR, NMR and mass spectra. The studied complexes have the formula [Ag(3BrQ)(OAC)]; 1 and [Ag(3BrQ)3(TCA)]; 2 where OAC and TCA are acetate and trichloroacetate, respectively. Based on the DFT calculations, 1 and 2 showed distorted trigonal planar and distorted tetrahedral coordination geometry. The electronic properties such as dipole moment (µ), polarizability (α0), HOMO and LUMO energies are calculated using the same level of theory. These electronic parameters were used to predict the nonlinear optical properties of the studied compounds. The studied silver complexes were predicted to be better nonlinear optical materials than urea. The electronic spectra of these complexes are calculated using the TD-DFT calculations. The infrared vibrational spectra were assigned based on the potential energy distribution (PED) analysis. The calculated (1)H NMR chemical shift values using GIAO approach showed good agreement with the experimental data. The intramolecular charge transfer interactions of the title molecules were studied by natural bond orbital (NBO) analysis.

Molecular structure, spectroscopic properties, NLO, HOMO-LUMO and NBO analyses of 6-hydroxy-3(2H)-pyridazinone.

The molecular structure and relative stabilities of the six possible isomers of 6-hydroxy-3(2H)-pyridazinone (DHP) in the gas phase and in solutions of different polarities are predicted using the B3LYP/6-311++G(d,p) method. The oxo-hydroxo isomer is the most stable form in the gas phase and in solution. These results agree with our reported X-ray structure. The effect of solvents on the spectroscopic properties of the most stable isomer has been studied using the polarized continuum method (PCM) at the same level of theory. The vibrational spectra of the compound studied are calculated and compared with the experimentally measured FTIR spectra. The electronic spectra in gas phase and in solution were calculated using the TD-DFT method. The most intense absorption band is predicted at 312.4 nm and belongs mainly to a π→π(*) transition. In polar solvents, this spectral band undergoes a hypsochromic shift. Two stable dimer forms were calculated at same level of theory. Dimer A is more stable than dimer B, by 6.66 kcal mol(-1). The former is stabilized by stronger O-H⋯O H-bonds compared to the weaker N-H⋯O interactions in the latter. The effect of these H-bonding interactions on the molecular structure and vibrational spectra of these compounds are predicted. NBO analyses were carried out to investigate the stabilization energy of various inter- and intramolecular charge transfer interactions within the systems studied.

Molecular structure and spectral properties of ethyl 3-quinolinecarboxylate (E3Q) and [Ag(E3Q)2(TCA)] complex (TCA=Trichloroacetate).

A new [Ag(E3Q)2(TCA)] complex; (E3Q=Ethyl 3-quinolinecarboxylate and TCA=Trichloroacetate) has been synthesized and characterized using elemental analysis, FTIR, NMR and mass spectroscopy. The molecular geometry and spectroscopic properties of the complex as well as the free ligand have been calculated using the hybrid B3LYP method. The calculations predicted a distorted tetrahedral arrangement around Ag(I) ion. The vibrational spectra of the studied compounds have been assigned using potential energy distribution (PED). TD-DFT method was used to predict the electronic absorption spectra. The most intense absorption band showed a bathochromic shift and lowering of intensity in case of the complex (233.7 nm, f=0.5604) compared to E3Q (λmax=228.0 nm, f=0.9072). The calculated (1)H NMR chemical shifts using GIAO method showed good correlations with the experimental data. The computed dipole moment, polarizability and HOMO-LUMO energy gap were used to predict the nonlinear optical (NLO) properties. It is found that Ag(I) enhances the NLO activity. The natural bond orbital (NBO) analyses were used to elucidate the intramolecular charge transfer interactions causing stabilization for the investigated systems.

Potentiality of uranium biosorption from nitric acid solutions using shrimp shells.

Biosorption has gained important credibility during recent years because of its good performance and low cost. This work is concerned with studying the potentiality of the chitin component of the shrimp shells for uranium biosorption from nitric acid liquid solutions. The structural characteristics of the working chitin have been determined via Fourier Transform Infrared Spectroscopy (FTIR). The surface morphology was examined using Scanning Electron Microscopy (SEM). The adsorption capacity of biomass was investigated experimentally. The influence of contact time, pH, metal ion concentration, solution volume to mass ratio and temperature were evaluated and the results were fitted using adsorption isotherm models. The kinetic of uranium biosorption was also investigated as well as biosorption thermodynamic.

Encapsulated nitrate and cashew nut shell liquid on blood and rumen constituents, methane emission, and growth performance of lambs.

Nitrate can be a source of NPN for microbial growth at the same time that it reduces ruminal methane production. The objective of this study was to evaluate the effects of 2 encapsulated nitrate products used as urea replacers on blood and rumen constituents, methane emission, and growth performance of lambs. Eighteen Santa Inês male lambs (27 ± 4.9 kg) were individually allotted to indoor pens and assigned to a randomized complete block design with 6 blocks and 3 dietary treatments: control (CTL) = 1.5% urea, ENP = 4.51% encapsulated nitrate product (60.83% NO3(-) in the product DM), and ENP+CNSL = 4.51% ENP containing cashew nut shell liquid (60.83% NO3(-) and 2.96% cashew nut shell liquid [CNSL] in the product DM). Diets were isonitrogenous with 60:40 concentrate:forage (Tifton 85 hay) ratio. The experiment lasted for 92 d and consisted of 28 d for adaptation (a weekly 33% stepwise replacement of CTL concentrate by nitrate-containing concentrates) and 64 d for data collection. The ENP and ENP+CNSL showed greater (P < 0.05) red blood cell counts than CTL. Blood methemoglobin (MetHb) did not differ (P > 0.05) among treatments, with mean values within normal range and remaining below 1.1% of total hemoglobin. There was an increase (P < 0.05) in total short-chain fatty acids concentration at 3 h postfeeding for ENP, with an additional increase (P < 0.05) observed for ENP+CNSL. No treatment effects (P > 0.05) were observed on acetate to propionate ratio. Methane production (L/kg DMI) was reduced (P < 0.05) with nitrate inclusion, recording 28.6, 19.1, and 19.5 L/kg DMI for CTL, ENP, and ENP+CNSL, respectively. Addition of CNSL did not result (P > 0.05) in further reduction of methane production when compared with ENP. Final BW, DMI, ADG, and feed efficiency were similar (P > 0.05) among treatments. Values for DMI were 1.11, 1.03, and 1.04 kg/d and for ADG were 174, 154, and 158 g for CTL, ENP, and ENP+CNSL, respectively. In conclusion, encapsulated nitrate products showed no risks of toxicity based on MetHb formation. The products persistently reduced methane production without affecting performance. Inclusion of cashew nut shell liquid in the product formulation had no additional benefits on methane mitigation.