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Background: The aim of this study was to determine the influence of physico-chemical factors on soil organic matter by comparing two types of soil improver: one produced from olive mill waste cake residues (CRPM) and the other from manure (CF). This was achieved using Full Factorial Design, the main objective of which is to measure precisely the impact of each factor on a given response, to analyze the interactions between the various factors and to identify the optimum conditions for achieving a specific objective or improving the performance of a process. Methods: Four independent factors were studied: pH, electrical conductivity, humidity and carbon/nitrogen (C/N) ratio. Using design, based on their significance, coefficient of determination, analysis of variance and Pareto charts, the interactions between these variables were assessed to identify those with the most positive impact on soil fertility. Results: The results show that, for CRPM compost, the most positive interaction is between pH and ratio C/N. For manure, the interaction between pH and moisture has the greatest beneficial effect. These findings underline the importance of controlling all three factors − pH, moisture and ratio C/N to optimize soil fertility. Conclusions: The analysis confirmed the reliability of the models used, with p-values below 0.05 and coefficients of determination (R2 and adjusted R2) close to 1, indicating the robustness of the models. Pareto diagrams were used to precisely identify the most relevant interactions for improving soil amendment management.

The threat of emerging viral outbreaks has increased the need for fast and effective development of therapeutics against emerging pathogens. One approach is to modify the structure of existing therapeutic agents to achieve the desired antiviral properties. Here, we attempted to synthesize a new antiviral compound by modifying the structure of chloroquine using the N-alkylation of the primary amine (N1,N1-diethylpentane-1,4-diamine) that is used in chloroquine synthesis. Chloroquine is commonly used to treat malaria. Like chloroquine, chloroquine is used for treating conditions such as rheumatoid arthritis, lupus, and malaria. For instance, in malaria treatment, it targets and inhibits the growth of the malaria parasite, aiding in its elimination from the body. The synthesized compounds MP1, C1, and TT1 were further tested in vitro against the B.1 lineage of SARS-CoV-2. One of the compounds, MP1, demonstrated minor effectiveness, with an IC50 of XX at only a high concentration (at a concentration of 60 μM) and decreased both the number of SARS-CoV-2 copies and the amount of infectious virus. Although the synthesized compounds failed to markedly inhibit SARS-CoV-2, this could be a pontial mechanism for manipulating the drug structure against other pathogens. MP1, TT1, C1, and chloroquine diphosphate were used as ligands for molecular docking to determine the principal interactions between these compounds and the active site of the protein downloaded from the Protein Data Bank (PDB ID: 6lzg). Finally, ADMET assays were performed on the synthesized compounds to determine their pharmacokinetics and bioavailability.

Abstract The global scientific community is deeply concerned about the deterioration of water quality resulting from the release of industrial effluents. This issue is of utmost importance as it serves to safeguard the environment and combat water pollution. The objective of this work is to elaborate a biomaterial of vegetable origin, based on the twigs of Aleppo pine, and to use it as an abundant and less expensive material for the treatment of wastewater. For this reason, the twigs were treated physically to get the powder called biomaterial FPA (Aleppo pine fiber), which was characterized by physicochemical, and spectroscopic analyses namely scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD). The crystallinity index of FPA was evaluated by the peak height method. The findings indicate that the FPA powder has an acidic nature, exhibiting a porous structure that promotes the adsorption and binding of molecules. Additionally, it has a zero charge point of 5.8 and a specific surface area of 384 m2.g−1. It is primarily composed of hydroxyl, carboxyl, and amine functional groups, along with mineral compounds and organic compounds, including cellulose and other mineral elements such as Ca, Mg, Fe, Na, P, Al, K, Ni, and Mo. Combining these characteristics, FPA biomaterial has considerable potential for use as an effective adsorbent biomaterial for various wastewater pollutants. Its abundance and relatively low cost make it an attractive solution to the growing challenges of water pollution worldwide. Graphical Abstract

Background/Objectives: This study investigates the chemical composition, antioxidant, antibacterial, and hemolytic properties of ylang-ylang (Cananga odorata) essential oil, with a focus on its potential therapeutic applications for dermatological diseases and the importance of transforming such bioactive properties into a stable, safe, and effective formulation. Methods/Rsults: Essential oils were extracted from flowers harvested in northern Grande Comore using hydro distillation at three different distillation times to examine the impact on yield and quality. Gas chromatographic analysis identified a complex mixture of compounds, including linalool, geranyl acetate, and benzyl benzoate. Antioxidant activity was assessed using DPPH, FRAP, TAC, and beta-carotene bleaching inhibition assays, revealing significant radical scavenging capabilities, with DPPH IC50 varying between 1.57 and 3.5 mg/mL. Antibacterial activity was tested against Escherichia coli, Staphylococcus aureus, Bacillus subtilis, and Pseudomonas aeruginosa, showing promising inhibition zones and minimum inhibitory concentrations. Hemolytic tests indicated varying degrees of red blood cell damage, emphasizing the need for careful concentration management in therapeutic applications. Molecular docking studies highlighted potential therapeutic targets for dermatological conditions, identifying high binding affinities for specific compounds against proteins involved in acne, eczema, and psoriasis. Conclusions: This comprehensive analysis underscores the potential of ylang-ylang essential oil (YEOs) as a natural alternative for antimicrobial treatments and dermatological applications, with its success dependent on optimized extraction methods and precise formulation to reduce cytotoxic effects. A formulation approach is crucial to ensure controlled release, improve bioavailability, and minimize skin irritation.

Abstract The study aimed at investigating the phytochemical composition, antioxidant and antibacterial activities of essential oils (EOs) of Origanum grossii and Thymus pallidus. The selection of these plants for the study was driven by a comprehensive survey conducted in the Ribat Elkheir region of Morocco, where these plants are widely utilized. The results reflect the valorization of these plants based on the findings of the regional survey. The GC–MS phytochemical analysis revealed that the main constituents of the essential oil were carvacrol and thymol for O. grossii and T. pallidus respectively. Quantitative assays demonstrated that O. grossii exhibited higher levels of polyphenols (0.136 mg AGE/mg EO) and flavonoids (0.207 mg QE/mg EO) compared to T. pallidus. The DPPH assay indicated that O. grossii EOs possessed approximately twice the antiradical activity of T. pallidus, with IC50 values of approximately 0.073 mg/mL and 0.131 mg/mL, respectively. The antibacterial activity tests showed that both essential oils exhibited significant inhibition zones ranging from 26 to 42 mm against all tested bacterial strains. The MIC values varied among the bacteria, generally falling within the range of 0.31 to 2.44 µg/mL, demonstrating the potency of the EOs to serve as antibacterial. Molecular docking revealed that O. grossii and T. pallidus essential oils interact with antibacterial and antioxidant proteins (1AJ6 and 6QME). Key compounds in O. grossii include p-cymene, eucalyptol, and carvacrol, while T. pallidus contains potent chemicals like p-cymene, ɤ-maaliene, valencene, α-terpinene, caryophyllene, himachalene, and thymol. Notably, the most potent chemicals in Origanum grossii are p-cymene, eucalyptol, and carvacrol, while the most potent chemicals in Thymus pallidus are p-cymene, α-terpinene, and thymol. These findings suggest that these plant EOs could be used to develop new natural products with antibacterial and antioxidant activity.

As a corrosion inhibitor for mild steel in a molar hydrochloric acid medium, we investigated the potential of Eucalyptus globulus essential oil (EuEO). Through electrochemical impedance spectroscopy (EIS), potentiodynamic polarization curves, and theoretical methods, including DFT/B3LYP 6-31G (d, p) and Monte Carlo simulations, the interactions between the EuEO components and the steel surface were analyzed. D-Allose, Betulinaldehyde, and Uvaol were identified as the major active compounds in the GC-MS analysis. The experimental results showed that EuEO reached an inhibitory efficiency as high as 97% at a 1 g/L concentration. The findings suggest that EuEO operates as a mixed-type inhibitor, reducing both cathodic and anodic reactions, as well as building up a protective coating on the steel surface. Simulations also confirmed that EuEO molecules function as electron donors and acceptors, enhancing corrosion resistance.

Purpose: This work was aimed to exploit the technique of design of experiments to evaluate the olive mill waste cake residue obtained after oil extraction while searching for an adequate composition of the initial substrate mixtures (RPM, DMOV, FV and EB for humidification), in addition to validate it experimentally. Method: To this end, a mixture design using an efficient experiment methodology was constructed, with the aim of optimizing three responses of interest: pH, humidity, and organic matter of the 25 formulations. Results: The optimal composition was comprised of organic and green household waste (56.7%), olive mill waste cake residues (21.7%) and poultry droppings (21.7%). These analyses were followed by the evolution of some physio-chemical parameters such as pH, temperature, organic matter, C/N ratio and polyphenols until they are stabilized. In addition, using spectroscopic analysis, maturation and phytotoxicity tests were carried out on the germinating cress. Conclusion: The results of this research indicated the achievement of an ideal composition of an adequate mixture that had the characteristics of an organic amendment, non-phytotoxic and in conformity with the NFU-44-051 that led to mature compost. Article Highlights Valorization of olive mill waste cake residue was achieved after oil extraction by co-composting. The experimental design method was used to optimize the composition of compost. The elaborated compost was considered as non-phytotoxic organic amendment.

This study aimed to examine the impact of operational factors on the adsorption capacity of methylene blue (MB) using a natural and cost-effective adsorbent, activated carbon from coffee grounds (CAP). The three-factor Box-Behnken design of the response surface methodology (RSM) was employed to optimize this economically viable process with maximum efficiency. Through extensive experiments, the factors influencing the adsorption process were identified, their interactions were measured, and a mathematical model was developed. The experiment evaluated the quantity of MB adsorbed by CAP based on pH (2.5–10), initial MB concentration (10–100 mg/L), and CAP adsorbent amount (0.05–0.1 g/L). The results revealed that both concentration and mass significantly influenced the decoloration enhancement. Optimal conditions for achieving a 91 % degradation efficiency were determined as 0.05 g/L adsorbent weight, 100 mg/L dye concentration, and pH 2.5, with a desirability score of approximately 0.986, aligning closely with the predictions of the BBD model. In conclusion, this research addresses a research gap by demonstrating the high effectiveness of the CAP adsorbent in removing dyes from textiles.

Origanum grosii (L.) and Thymus pallidus (L.) are medicinal plants recognized for their uses in traditional medicine. In this context, the aim of this article is to highlight the results of a phytochemical analysis (HPLC), with particular emphasis on the antioxidant (DPPH, TAC, and FRAP), analgesic, anti-inflammatory, haemagglutinin-test-related, and hemolytic activities of the total extracts of these plants. Phytochemical analysis via HPLC revealed that licoflavone C (30%) is the main compound in Origanum grosii, while hesperidin (43%) is found in T. pallidus. Evaluation of the antioxidant capacity of Origanum grosii and Thymus pallidus using the DPPH, TAC, and FRAP methods revealed an IC50 of the order of 0.085 mg/mL and 0.146 mg/mL, an EC50 of the order of 0.167 mg/mL and 0.185 mg/mL, and a total antioxidant capacity of between 750 mg EQ/g and 900 mg EQ/g, respectively. Analgesic evaluations revealed writhes inhibition of the order of 97.83% for O. grosii and 90% for T. pallidus. In addition, both plant extracts showed limited hemolytic activity, not exceeding 30% at a concentration of 100 mg/mL. Evaluation of the anti-inflammatory potential showed edema inhibition of the order of 94% (800 mg/kg) for O. grosii and 86% (800 mg/kg) for T. pallidus. These results highlight the potential applications of these extracts in pharmacological research.

The triazole ring in the title molecule, C9H10N4O, is not quite coplanar with the six-membered ring to which it is fused, the dihedral angle between the two least-squares planes being 2.52 (6)°. In the crystal, a layered structure is formed by N—H...N and C—H...O hydrogen bonds plus slipped π-stacking interactions, with the fused cyclohexene rings projecting to either side.

In the present study, we used benzimidazolone as a starting material to efficiently synthesize several hybrid compounds of pyrazole benzimidazolone derivatives by the 1,3-dipolar cycloaddition reaction. These compounds were obtained in average yields and were characterized by NMR (1H and 13C) and HRMS analysis. The antioxidant activity of the synthesized compounds 5(a–c) and 6(a–c) was evaluated using in vitro reduction assays, including ferric reducing antioxidant power (FRAP) and total antioxidant capacity (TAC). The results indicated that products 5c, 6b, and 6c exhibit higher antioxidant activity compared to the reference compounds and showed a remarkable ability to effectively remove the radical at IC50 (14.00 ± 0.14, 12.47± 0.02, and 12.82 ± 0.10 µM, respectively) under the TAC assessment. Conversely, compound 6c showed excellent activity at IC50 (68.97 ± 0.26 µM) in the FRAP assay. We carried out molecular docking and dynamics simulations to investigate the binding mode and stability of 5c, 6b, and 6c in the active site of human Peroxiredoxin 5. An ADMET study was conducted to determine the drug properties of the synthesized compounds.

Purpose In Morocco, the olive industry has made remarkable progress thanks to the "Green Morocco Plan" adopted by the Ministry of Agriculture. In 2018, the total production was around 2,000,000 tons of olives, with a growth of 11.93% compared to the previous years. However, each year this activity generates millions of tons of liquid and solid pollutants "olive mill wastewater (OMW)" and "pomace", discharged directly into water streams without prior treatment, which creates serious ecological problems.Method This study focuses on the use of raw and diluted OMW for the fertilization of sorghum. The OMW were characterized, diluted (½ and ¼), and applied at a rate of 5 L /week /m2. Sorghum growth was monitored by studying physiological performance (transpiration, stomatal conductance, the intensity of photosynthesis, and the performance of photosystem II).Results The raw OMW is acidic, salty, highly loaded with organic (COD / BOD5 = 7.1> 3), and inorganic matter and polyphenol content of 9 g/L. All the parameters for monitoring the growth of sorghum are lower for plants irrigated by raw OMW, which are symptoms of water stress. Using the T-test, the plants irrigated by half-diluted OMW have yielded the same results as those of the control.Conclusion Despite the fact that the half dilution of OMW has proved promising results, we suggest that it should be pretreated before its use in sorghum irrigation to reduce its organic loads and acidity.

The synthesis of 5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one (THTQ), a potentially biologically active compound, was pursued, and its structure was determined through a sequence of spectral analysis, including 1H-NMR, 13C-NMR, IR, and HRMS. Four bacterial and four fungal strains were evaluated for their susceptibility to the antibacterial and antifungal properties of the THTQ compound using the well diffusion method. The impact of THTQ on the corrosion of mild steel in a 1 M HCl solution was evaluated using various methods such as weight loss, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. The study revealed that the effectiveness of THTQ as an inhibitor increased with the concentration but decreased with temperature. The PDP analysis suggested that THTQ acted as a mixed-type inhibitor, whereas the EIS data showed that it created a protective layer on the steel surface. This protective layer occurs due to the adsorption behavior of THTQ following Langmuir’s adsorption isotherm. The inhibition potential of THTQ is also predicted theoretically using DFT at B3LYP and Monte Carlo simulation.

This article is part of the contribution to the development of two medicinal plants widely used by the Moroccan population: white wormwood (Artemisia herba-alba) andArâr (Juniperus phoenicea), species belonging to the Asteraceae and Cupressaceae families, respectively. The present work was conducted to investigate the chemical composition and anticorrosive properties of essential oils (EOs) extracted from these plants. The chemical analysis of the essential oils (EOs) was carried out by GC-MS/MS. Potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), and quantum chemical calculations by density-functional theory at B3lYP were used to study the anticorrosive effect of the researched oils on mild steel in 1 M hydrochloric acid solution. Moreover, SEM-EDX analysis was used to identify the surface morphology of mild steel surface. GC-MSMS results showed the presence of 32 potentially active compounds in the EOs of Artemisia herba-alba. The average yield of the EOs was about 1.39 ± 0.17 mL/100 g dry matter. Beta thujone (30.07%) and alpha thujone (13.32%) are the main components, while for the EOs of Juniperus phoenicea, the study showed the presence of 30 constituents, with alpha-pinene (43.61%) and manoyl oxide (11.5%) as the main components. The average yield of HE was 1.10 ± 0.03 mL/100 g dry matter. The findings demonstrated an important anticorrosive action of EOs from Artemisia herba-alba and Juniperus phoenicea. Notably, the experimental results showed good efficiency of the studied essential oils and correlated well with the density-functional theory (DFT) calculations. The results of potentiodynamic polarization measurements showed that hydrazone acted as a mixed-type inhibitor. The EIS results showed an increase in charge transfer resistance accompanied by a noticeable decrease in Cdl values, revealing that both studied oils were effective as reliable inhibitors for the protection of mild steel in 1 M HCl solution. Also, the efficiency decreased with decreasing inhibitor concentrations. Surface studies ensure the effectiveness of both investigated oils and the reduction of the surface roughness of mild steel. Furthermore, DFT results of the major constituents of Artemisia herba-alba and Juniperus phoenicea EOs revealed insights into the chemical reactivity of the tested oils while supporting the experimental conclusions and showed outstanding adsorption ability of both investigated EOs on the steel surface.

Green chemical routes for the synthesis of colloidal metal nanocrystals have been of great interest, namely in the context of nanosciences associated with biological applications. Among these methods, the synthesis of metal colloids using medicinal plant extracts originates nanocrystals having surfaces modified with chemical compounds of biological origin, which can be further explored in association with conventional pharmaceutics. In this context, the development of spectroscopic methods that seeks for understanding the potential benefits of using formulations that contain natural compounds and metal nanoparticles with therapeutic properties is of relevance. This research describes the chemical synthesis of silver colloids via the reduction of Ag(I) in the presence of distinct aqueous plant extracts. The selected extracts were obtained from Moroccan plants that have been used in traditional therapeutic practices over the centuries. The method led to stable colloids comprising polydispersed Ag nanocrystals that show surface-enhanced Raman scattering (SERS) activity. As an illustrative scenario, these colloids have been applied to the SERS detection of the natural β-lactam antibiotic benzylpenicillin, also known as penicillin G (PG). Our results indicate that all the Ag colloids tested with the different plant extracts are SERS-active for PG without showing detrimental interference from chemical adsorbates originated from the extracts. Therefore, this spectroscopic method can be further explored for monitoring nanoformulations of pharmaceuticals and metal colloids obtained using biological synthesis.

This study is aimed at evaluating the potential of the essential oil of Cinnamomum verum (EOCV) as an antioxidant, as an insecticide against Callosobruchus maculatus and for its anti-acetylcholinesterase activity. To this end, EOCV was extracted via hydrodistillation from this plant, and the identification of the phytochemicals was performed using gas chromatography–mass spectrometry (GC–MS). The antioxidant power was determined via in vitro tests, the insecticidal ability was tested via exposing C. maculatus to EOCV, and molecular docking was used to evaluate the anti-cholinesterase ability. The results of these GC–MS analyses show that the main composition of EOCV comprises Cinnamaldehyde dimethyl acetal (64.50%), cinnamicaldehyde (35.04%) and α-Copaene (0.11%). The insecticidal potential of the studied OEs, determined by using the inhalation test, and expressed as the concentration of EOs required for the death of 50% of the insects (LC50) and that required the death of 95% of adults (LC95) after 96 h of exposure, was 3.99 ± 0.40 and 14.91 ± 0.10 μL/L of air, respectively. In the contact test, 96 h of exposure gave an LC50 and LC95 of 3.17 ± 0.28 and 8.09 ± 0.05 μL/L of air, respectively. A comparison of the antioxidant activity of EOCV to that of ascorbic acid via DPPH free radical scavenging ability and Ferric Reducing Antioxidant Power (FRAP) revealed the IC50 and EC50 values of EOCV to be much higher than that obtained for ascorbic acid, and the molecular docking simulation revealed Coumarin, Piperonal, Cinnamaldehyde dimethyl and alpha-Copaene as possessing potential inhibitory activities against human acetylcholinesterase. However, further experimental validation is needed to enhance the prospects of this study.

Canola, Brassica napus L., is a major oilseed crop that has various uses in the food, feed, and industrial sectors. It is one of the most widely produced and consumed oilseeds in the world because of its high oil content and favorable fatty acid composition. Canola grains and their derived products, such as canola oil, meal, flour, and bakery products, have a high potential for food applications as they offer various nutritional and functional benefits. However, they are affected by various factors during the production cycle, post-harvest processing, and storage. These factors may compromise their quality and quantity by affecting their chemical composition, physical properties, functional characteristics, and sensory attributes. Therefore, it is important to optimize the production and processing methods of canola grains and their derived products to ensure their safety, stability, and suitability for different food applications. This literature review provides a comprehensive overview of how these factors affect the quality of canola grains and their derived products. The review also suggests future research needs and challenges for enhancing canola quality and its utilization in food.

Anvillea radiata is a medicinal plant that has been used in traditional phytotherapy in North Africa as a treatment for various illnesses. In this study, we aim to explore the antioxidant, antifungal, and antibacterial effects of essential oils of Anvillea radiata (EOAR) collected in Morocco. EOAR was extracted by the hydrodistillation method, and the phytochemical identification was carried out by gas chromatography-Mass Spectrometry (GC/MS). The antioxidant capacity was evaluated by the 2.2-diphenyl-1-picrylhydrazyl (DPPH) method, ferricyanide method (FRAP) as well as total antioxidant capacity (TAC). Antifungal and antibacterial properties were determined by use of the disc diffusion and minimum inhibitory concentration assays. The microbial strains used in the antimicrobial evaluation were: Aspergillus niger (MTCC 282), Aspergillus flavus (MTCC 9606), Fusarium oxysporum (MTCC 9913), Candida albicans (ATCC 10231), Escherichia coli (ATB 97/BGM), Staphylococcus aureus (ATCC 6633), Bacillus subtills (DSM 6333), and Escherichia coli (ATB 57/B6N). Based on in silico simulations, the inhibitory power of EOAR against nicotinamide adenine dinucleotide phosphate oxidase (NADPH) was evaluated. The yield of the oil was 0.96% wherein 12 compounds were identified including α-cuprenene (33.48%) camphor (21.41%) and α-himachalene (15.88%) as major compounds. The antioxidant capacity showed an IC50 of 32.36 µg/mL (DPPH) and an EC-50 value of 64.60 ± 3.71 µg/mL in the FRAP assay. The total antioxidant capacity showed a concentration of 977.51 ± 22.38 µg AAE/mg (TAC). As for the antimicrobial effects, the inhibition diameter of the studied bacteria ranged from 23.50 ± 2.31 to mm 29.50 ± 2.21 mm, while for fungi, ranged from 25.12 ± 2.82 mm to 11.42 ± 1.90 mm. Minimum Inhibitory Concentration (MIC) ranged from 12.71 ± 1.59 µg/mL to 23.53 ± 0.78 µg/mL for bacterial strains and 10.31 ± 1.34 µg/mL to 22.75 ± 1.06 µg/mL for fungal strains. In silico, among all Anvillea radiata essential oils analyzed, the sesquiterpene γ-dehydro-ar-himachalene, monoterpenoid phenol carvacrol, as well as sesquiterpene α-cadinene were the most active compounds against NADPH oxidase with a glide score of −6.233, −6.082, and −5.057 Kcal/mol, respectively. Taken together, these data showed that EOAR exhibited enormous significance as an antioxidant, antifungal, and antibacterial agent.

The continuous search for eco-friendly corrosion inhibitors due to differences in corrosive media remains an important point in corrosion control. The experimental studies on the corrosion inhibition of urea on mild steel in automotive gas oil (AGO) was conducted using gasometric techniques and scanning electron microscope (SEM). The theoretical approach on the density functional theory (DFT) on the urea molecule was carried out using Gaussian 09 software. The adsorption behavior of urea molecules on the surface of the mild steel was analyzed using Frumkin and Flory-Huggins adsorption isotherms models and Gibb’s free energy, respectively. The result of the experimental study shows a poor corrosion inhibitory effect of urea on mild steel in automobile gas oil (AGO) medium as the inhibition efficiency decreased from 69.30% in week 1 to 12% in week 11 at 200 ppm of inhibitor. The adsorption of urea on the mild steel surface obeys Frumkin’s adsorption isotherm model. Gibb’s free energy of adsorption of urea molecules onto mild steel surface revealed a physisorption mechanism. SEM results showed the non-inhibitive nature of urea on the studied mild steel. Quantum chemical parameters such as HOMO, LUMO, electron affinity, electronegativity, and the fraction of electrons transferred to the metal surface were calculated and interpreted to compare the experimental and theoretical results. The theoretical findings in the current investigation were not in agreement with the experimental result, thereby creating a need for further study using the electrochemical method.

Providing efficient and environmental friendly ways to recover lignocellulosic waste remains a challenge around the world. In this study, citric acid-catalyzed hydrothermal carbonization (CHTC) was coupled with pyrolysis to convert date seed (Ds) into adsorbent material. In this regard, a central composite design (CCD) using response surface methodology (RSM) was developed to examine the influence of temperature, reaction time, and catalyst dose on the mass yield (Ym(%)) and carbon retention rate (CRR(%)) in the produced hydrochars. The optimized hydrochar (OHC-Ds) was obtained under optimal conditions (200°C, 120 min, 20 mg) and characterized by a Ym(%) and CRR(%) of 59.71% and 75.84%, respectively. Chemical activation by KOH of OHC-Ds followed by pyrolysis at 600°C resulted in an active material (AOHC-Ds) rich in carbon and characterized by a high specific surface area of 1251.5 m2/g, with the dominance of mesopores, as well as an amorphous structure comparable to graphite shown by X-ray diffraction (XRD) analysis. Adsorption experiments of two dyes on AOHC-Ds showed a high maximum adsorption capacity (Qm) of 657.89 mg g−1 for methylene blue (MB) and 384.61 mg g−1 for methyl orange (MO) compared to other conventional adsorbents. This result is due to the low acidity (pHpzc) of the surface of AOHC-Ds, which equals 6.75, and its surface, which is also rich in oxygenated functional groups such as (-OH), (C=O), and (C-O) shown by FTIR analysis. These results suggest that the coupling of CHTC and KOH activation followed by pyrolysis is an encouraging way to prepare an efficient and inexpensive adsorbent to remove dyes in wastewater.

This research explored the efficiency of snail shells powder (SSP) for Cu(II) removal from aqueous solutions and the production of valuable compounds from the residual product. To confirm its chemical and mineral components, the material was characterized by different instrumental techniques. The effects of experimental parameters such as the pH of the solution, the effect of SSP dose, particle size, and initial concentration of Cu(II) on the removal process were studied. The removal of Cu(II) was reasonably fast to be completed within a time frame of 90 min. The kinetics following the pseudo-second-order model (R2 = 0.979) were better compared to the pseudo-first-order model (R2 = 0.896). The increase in pH values leads to an increase in the amount of Cu(II) adsorbed. Afterward, the adsorption capacity reaches stability at pH near 7. The maximum Cu(II) removal occurred with a mass of 8 g·L−1 and a particle size of 300 μm. This particle size presents approximately 44.5% of SSP particles, which is the largest proportion of the sample as shown by particle size analysis. The adsorption isotherm was well described by Langmuir and Freundlich equations. The thermodynamic parameters values showed that the Cu(II) adsorption was a spontaneous and exothermic process. Furthermore, with the presence of CaCO3, the precipitation of Cu(II) in the form of posnjakite occurred with a high Cu(II) removal rate close to 99%. The residual SSP was used for the production of valuable compounds through the thermal decomposition process at various temperatures.

Statistical modeling of the corrosion inhibition process by twenty-one pyridazine derivatives for mild steel in acidic medium was investigated by the quantitative structure property relationship (QSPR) approach. This modeling was established by the correlation between the corrosion inhibition efficiency (IE %) and a number of the electronic and structural properties of these inhibitors such as: the EHOMO (highest occupied molecular orbital energy), the ELUMO (lowest unoccupied molecular orbital energy), the energy gap (EL-H), the dipole moment (μ), the hardness (η), the softness (σ), the absolute electronegativity (χ), the ionization potential (IP), the electron affinity (EA), the fraction of electrons transferred (ΔN), the electrophilicity index ω the molecular volume (Vm), the logarithm of the partition coefficient (Log P), and the molecular mass (M), in addition to the inhibitor concentration (Ci). The structure electronic properties was calculated by the use of the density functional theory method (DFT), at B3LYP/6-31G (d, p) level of theory and the analysis of dimensionality and redundancy as well as the test of collinearity between descriptors are carried out using principal component analysis (PCA). Whereas, the correlation between EI % and molecular structure is performed through the development of tree mathematical models, based-QSPR approaches: the partial least squares regression (PLS), the principal component regression (PCR) and the artificial neural networks (ANN). Indeed, the statistical quantitative results revealed that PCR and ANN were the most relevant and predictive models in comparison with the PLS model. This pertinence was demonstrated by using leave one-out cross-validation as an efficient method for testing the internal stability and predictive capability of said models with a high cross-validated determination coefficient R2cv= 0.92 and predicted determination coefficient R2pred = 0.92 and R2pred = 0.90 for PCR and ANN respectively; in addition to an extrapolation test set as an external validation with a significant external coefficient of determination: R2test = 0.94 and R2test = 0.92, for the two correspondingly models.

In this work, we use the DFT calculation to investigate the photophysical properties of three compound organic light-emitting diodes. These new compounds based on thiophene, oxadiazole, and TPA, whose structure is donor-π-acceptor (D-π-A). To investigate the relationship between the structures and properties optic of these electroluminescent materials we optimize the ground state and the excited state to determine the relationship between the geometrical and optical properties. The calculation of ionization potential and electronic affinity shows that the D2 molecule has the lowest value of IP. The molecule D2 has the highest value for λtotal. These results show that the electron transport capacity is less than the hole transport capacity. This calculation shows that the compounds with PA structure own interesting characteristics in terms of IP, AE and reorganization energy. Thus, that these compounds present the best performance for electroluminescence devices. The emission properties show that the compounds can be used as blue and yellow emitters electroluminescent.

Further downstream in the olive oil extraction process, the Mediterranean Basin faces a serious environmental threat caused by olive waste. Despite their polluting profile, olive waste is considered to be a very rich source of natural antioxidants, such as polyphenols. In this study, the latter was valued as a source of natural antioxidants and compared with a synthetic antioxidant ascorbic acid. Concentrations of 2, 4, 6, and 8 mg of the olive mill waste water as well as pomace and ascorbic acid are added to butter (commercial butter) and placed under storage conditions in the oven (accelerated test: 60°C) for 3 months. The alteration of the butter used was followed by determination of the peroxide value and acidity and microbiological analysis. The results obtained show that butters containing olive by-products have undergone less marked oxidative deterioration than those of the control (without additives). The best oxidative stability of butter was achieved by adding 80 mg/kg of butter, a result comparable with that obtained by adding ascorbic acid.

Sawdust of acacia tree has been successfully used to remove textile dyes from wastewater due to its good sorption properties and its good chemical stability. Two materials are prepared by chemical treatment, including acidic and basic sawdust of acacia. The biosorption tests were carried out on two synthetic dyes of textile which are methylene blue (MB) and brilliant blue (BB). Efficient removal of the both dyes has been achieved by the basic treated sawdust acacia. The modeling of biosorption kinetic shows that the biosorption of MB and that of BB are well described by the pseudo-first-order model for both the chemically treated biosorbents. Equilibrium data have also established using Langmuir and Freundlich isotherm models. Langmuir biosorption capacities are 8.13 and 267.04 mg/g onto basic sawdust acacia and 6.19 and 230.76 mg/g onto acidic sawdust acacia, respectively, for BB and MB sorption. A real final effluent of a textile industry was treated by sorption on both biosorbent basis of sawdust acacia. In fact, the kinetic sorption was rapid with a mass ratio of 1 g/L. However, the biosorption process combined with a biological treatment provides a better result through the physicochemical characteristics of the studied effluent.

This paper addresses the prediction of the adsorption behavior as well as the inhibition capacity of non-toxic sulfonamide-based molecules, also called sulfa drugs, on the surface of mild steel. The study of the electronic structure was investigated through quantum chemical calculations using the density functional theory method (DFT) and the direct interaction of inhibitors with the iron (Fe) metal surface was predicted using the multiple probability Monte Carlo simulations (MC). Then, the examination of the solubility and the environmental toxicity was confirmed using a chemical database modeling environment website. It was shown that the presence of substituents containing heteroatoms able to release electrons consequently increased the electron density in the lowest unoccupied and highest occupied molecular orbitals (LUMO and HOMO), which allowed a good interaction between the inhibitors and the steel surface. The high values of EHOMO imply an ability to donate electrons while the low values of ELUMO are related to the ability to accept electrons thus allowing good adsorption of the inhibitor molecules on the steel surface. Molecular dynamics simulations revealed that all sulfonamide molecules adsorb flat on the metal surface conforming to the highly protective Fe (1 1 0) surface. The results obtained from the quantum chemistry and molecular dynamics studies are consistent and reveal that the order of effectiveness of the sulfonamide compounds is P7 > P5 > P6 > P1 > P2 > P3 > P4.

The extraction of essential oils is generally carried out by two main techniques: azeotropic distillation (hydrodistillation, hydrodiffusion, and steam distillation) and extraction with solvents. However, these traditional methods are a bit expensive, especially since they are extremely energy and solvent consuming. This work consists in studying two methods of extraction of the essential oils of Rosmarinus officinalis L.: microwave assisted hydrodistillation (MAH) and Clevenger hydrodistillation (CH). Several parameters have been studied: the extraction time, the yield, and the chemical composition of the essential oils as well as the efficiency and cost of each procedure. The results obtained revealed that microwave-assisted hydrodistillation makes it possible to minimize the extraction time of the essential oils in comparison with conventional hydrodistillation. Thus, the same yield of essential oils is obtained for 20 minutes only with MAH while it takes 180 minutes with CH. In addition, the quality of the essential oil is improved thanks to a 1.14% increase in oxygenates. In conclusion, the MAH method offers significant advantages over conventional hydrodistillation and can therefore replace it on a pilot and industrial scale.

In the title compound, C5H7N5S·H2O, the main molecule is approximately planar, with a maximum deviation from the mean plane through the non-H atoms of 0.1478 (12) Å for the amine N atom. In the crystal, the components are connected via N—H...O, N—H...S and O—H...N hydrogen bonds, forming a three-dimensional network.

Concrete slurry waste (CSW) is an industrial by-product retrieved in large quantities from ready-mix concrete plants. The present work aims to study the feasibility of the incorporation of this residue in the production of concrete to reduce the dilemma of its disposal on huge amounts, decrease the quantities of natural materials used in concrete assembly and produce a lower carbon footprint concrete. Hence, the CSW were divided into three parts, the first part contains the fraction of fine particles (< 80 µm) (residue 1), the second part contains the entire CSW (residue 2) and the third part contains the rest of CSW after the elimination of residue 1 by sieving (residue 3). Then, the introduction of CSW into concrete was achieved, on one hand, by replacing 2, 4, 6, 8 and 10% of cement by residue 1 and, on the other hand, by substituting 5, 10, 15, 20 and 25% of river sand and crushed sand by residues 2 and 3, separately. In order to qualify and analyze the behavior of this residues in the company of other components of concrete, several chemical and physical characteristics of CSW were evaluated. In addition, CSW were characterized by x-ray fluorescence (XRF), x-ray diffraction (XRD), fourier transform infrared spectrometer (FTIR) and scanning electron microscopy (SEM). The various constituents used in the manufacturing of concrete were characterized physically including particle size distribution, fineness modulus, cleanliness of the sand, flattening coefficient, hardness, apparent density and actual density to conclude the formulation used for the development of the specimens. In addition, the properties of fresh and hardened concretes were also investigated, including Abrams cone subsidence, density and compressive strength. The outcome of this study concludes that modest amounts of CSW improve the physical properties of concretes and consequently their compressive strength, especially at 90 days, whatever the type of martial being substituted. Thus, the introduction of residue 1 into the cement must not exceed 2%, the replacement of residue 2 by river and crushed sands can be done at rates up to 5 and 10%, respectively, while the residue 3 can only substitute river sand at a rate up to 10%. [ABSTRACT FROM AUTHOR]