Effective degradation of synthetic micropollutants and real textile wastewater via a visible light-activated persulfate system using novel spinach leaf-derived biochar.

A novel biochar (BC), derived from spinach leaves, was utilized as an activator for persulfate (PS) in the degradation of methylene blue (MB) dye under visible light conditions. Thorough analyses were conducted to characterize the physical and chemical properties of the biochar. The (BC + light)/PS system exhibited superior MB degradation efficiency at 83.36%, surpassing the performance of (BC + light)/hydrogen peroxide and (BC + light)/peroxymonosulfate systems. The optimal conditions were ascertained through the implementation of response surface methodology. Moreover, the (BC + light)/PS system demonstrated notable degradation ratios of 90.82%, 81.88%, and 84.82% for bromothymol blue dye, paracetamol, and chlorpyrifos, respectively, under optimal conditions. The predominant reactive species responsible for MB degradation were identified as sulfate radicals. Notably, the proposed system consistently achieved high removal efficiencies of 99.02%, 96.97%, 94.94%, 92%, and 90.35% for MB in five consecutive runs. The applicability of the suggested system was further validated through its effectiveness in treating real textile wastewater, exhibiting a substantial MB removal efficiency of 98.31% and dissolved organic carbon mineralization of 87.49%.

Comparative study on electro-regeneration of antibiotic-laden activated carbons in reverse osmosis concentrate.

Electro-regeneration is emerging as a new technique to regenerate spent carbon adsorbents through an electrochemical process. In this study, sequential adsorption and electro-regeneration of ciprofloxacin (CIP)-laden carbon were investigated using both pristine and iron (Fe)-doped F400 activated carbon in distilled, deionized (DI) water and reverse osmosis (RO) concentrate water. The impact of reactor flow rate and sequential adsorption/electro-regeneration cycles on the regeneration efficiency were also evaluated. The results indicate that the breakthrough points for both adsorbents in DI water, where 100 % of the CIP molecules were adsorbed, occurred at around 7,800 bed volumes (BVs). Conversely, electro-regeneration for both adsorbents, where 94 % of the CIP molecules were desorbed, took place at 380 BVs. The main distinction between the two activated carbons lies in the initial range of BVs (<400 BVs).Fe doping on F400 appears to enhance its surface selectivity for CIP uptake, which can easily diffuse into the meso/macropore regions of Fe-doped F400. In contrast, pristine F400, being highly microporous, necessitated more contact time to fill its high-energy sites, resulting in a higher affinity for CIP adsorption. Over the four sequential adsorption/electro-regeneration cycles in DI water, a similar regeneration efficiency was observed at 190 BVs. As the flow rate increased from 2 to 6 mL/min, the CIP uptake on pristine F400 decreased in DI water, calculating 138, 74 and 57 mg/g for flow rates of 2, 4, and 6 mL/min, respectively. When the RO concentrate water was compared with DI water, the pristine F400 quickly reached saturation due to pore blockage caused by organic matter in RO concentrate. During electro-regeneration, up to 100 % of adsorbed CIP molecules were desorbed at around 120 BVs in RO concentrate, which is 3X faster than DI water. The effectiveness of this technology can be enhanced by implementing continuous flow systems, thereby improving the overall efficiency of CIP removal in RO concentrate.

A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies.

In this work, a novel isatin-Schiff base L2 had been synthesized through a simple reaction between isatin and 2-amino-5-methylthio-1,3,4-thiadiazole. The produced Schiff base L2 was then subjected to a hydrothermal reaction with cerium chloride to produce the cerium (III)-Schiff base complex C2. Several spectroscopic methods, including mass spectra, FT-IR, elemental analysis, UV-vis, 13C-NMR, 1H-NMR, Thermogravimetric Analysis, HR-TEM, and FE-SEM/EDX, were used to completely characterize the produced L2 and C2. A computer simulation was performed using the MOE software program to find out the probable biological resistance of studied compounds against the proteins in some types of bacteria or fungi. To investigate the interaction between the ligand and its complex, we conducted molecular docking simulations using the molecular operating environment (MOE). The docking simulation findings revealed that the complex displayed greater efficacy and demonstrated a stronger affinity for Avr2 effector protein from the fungal plant pathogen Fusarium oxysporum (code 5OD4) than the original ligand. The antibacterial activity of the ligand and its Ce3+ complex were applied in vitro tests against different microorganism. The study showed that the complex was found to be more effective than the ligand.

Effective degradation of tetracycline and real pharmaceutical wastewater using novel nanocomposites of biosynthesized ZnO and carbonized toner powder.

In this study, novel nanohybrids of biosynthesized zinc oxide (ZnO) and magnetite-nanocarbon (Fe3O4-NC) obtained from the carbonization of toner powder waste were fabricated and investigated for persulfate (PS) activation for the efficient degradation of tetracycline (TCN). The chemical and physical properties of the synthesized catalysts were analyzed using advanced techniques. ZnO/Fe3O4-NC nanohybrid with mass ratio 1:2, respectively in the presence of PS showed the highest TCN removal efficiency compared to the individual components (ZnO and Fe3O4-NC) and other nanohybrids with mass ratios of 1:1 and 2:1. The results indicated that efficient degradation of TCN could be attained at pH 3-7. The optimum operating parameters were TCN concentration of 12.8 mg/L, PS concentration of 7 Mm, and catalyst dose of 0.55 g/L. The high stability of ZnO/Fe3O4-NC (1:2) nanocomposite was assured by the slight drop in TCN degradation percentage from 97.27% to 85.45% after five successive runs under the optimum conditions and the concentrations of leached iron and zinc into the solution were monitored. The quenching experiments explored that the prevailing reactive entities were sulfate radicals. Additionally, the degradation of TCN in various water matrices was investigated, and a degradation pathway was suggested. Further, degradation of real pharmaceutical waste was conducted showing that the removal efficiencies of TCN, total organic carbon (TOC), and chemical oxygen demand (COD) were 89.79, 80.65, and 78.64% after 2 h under the optimum conditions. The effectiveness of the proposed system (ZnO/Fe3O4-NC (1:2) @ PS) for the degradation of real samples compiled from industrial effluents as well as its inexpensiveness and green nature qualify this system for the full-scale application.

Phytochemical analysis and insight into insecticidal and antifungal activities of Indian hawthorn leaf extract.

Fungicides or insecticides are popular means of controlling a variety of pathogens and insect pests; however, they can cause harmful effects on both human health and the environment. Different researchers have suggested using plant extracts, which have shown promise in managing fungi and insects. The purpose of this investigation was to explore the antifungal activities of an acetone extract made from the leaves of Indian Hawthorn (HAL) against phytopathogens that are known to harm maize crops, Fusarium verticillioides (OQ820154) and Rhizoctonia solani (OQ820155), and to evaluate the insecticidal property against Aphis gossypii Glover aphid. The HAL extract demonstrated significant antifungal activity against the two fungal pathogens tested, especially at the high dose of 2000 µg/mL. Laboratory tests on the LC20 of HAL extract (61.08 mg/L) versus buprofezin 25% WP (0.0051 mg/L) were achieved on A. gossypii Glover. HAL extract diminished the nymph's production over 72 h and their total reproductive rate. This extract was like buprofezin 25% WP in decreasing the daily reproductive rate, reproductive period, and mean survival percentage. Nevertheless, the newly-born nymphs of treated females with HAL extract attained the highest reduction in survival percentage at 46.00%. Equalized prolongations on the longevity of nymphs to 9.33, 8.33, and 7 days and the total life cycle to 15.00, 14.00, and 12.67 days were realized by HAL extract, buprofezin 25% WP, and the control, respectively. The olfactory choice test on the aphids showed the minimum attraction rate to HAL extract. The HPLC of HAL extract comprised an abundance of phenolic compounds (ferulic acid, gallic acid, 4-hydroxybenzoic acid, salicylic acid, ellagic acid, and pyrogallol), and the concentrations of these compounds vary widely, with salicylic acid being the most concentrated at 25.14 mg/mL. Among the flavonoids, epicatechin has the highest concentration at 11.69 mg/mL. The HAL extract GC-MS consists of various organic compounds, including sesquiterpenes, cyclopropenes, fatty acids, steroids, alcohols, ketones, esters, bufadienolides, opioids, and other organic compounds. The most abundant compounds in the sample are n-hexadecanoic acid (12.17%), followed by 5α, 7αH, 10α-eudesm-11-en-1α-ol (9.43%), and cis-13-octadecenoic acid (5.87%). Based on the findings, it can be inferred that the HAL extract may be a viable option for plants to combat both fungal and insect infestations. This presents an encouraging prospect for utilizing a natural and sustainable approach toward long-term pest management in plants.

The power of progressive active learning in floorplan images for energy assessment.

Floorplan energy assessments present a highly efficient method for evaluating the energy efficiency of residential properties without requiring physical presence. By employing computer modelling, an accurate determination of the building's heat loss or gain can be achieved, enabling planners and homeowners to devise energy-efficient renovation or redevelopment plans. However, the creation of an AI model for floorplan element detection necessitates the manual annotation of a substantial collection of floorplans, which poses a daunting task. This paper introduces a novel active learning model designed to detect and annotate the primary elements within floorplan images, aiming to assist energy assessors in automating the analysis of such images-an inherently challenging problem due to the time-intensive nature of the annotation process. Our active learning approach initially trained on a set of 500 annotated images and progressively learned from a larger dataset comprising 4500 unlabelled images. This iterative process resulted in mean average precision score of 0.833, precision score of 0.972, and recall score of 0.950. We make our dataset publicly available under a Creative Commons license.

Efficacy of copper nanoparticles encapsulated in soya lecithin liposomes in treating breast cancer cells (MCF-7) in vitro.

Cancer is one of the leading causes of death, which has attracted the attention of the scientific world to the search for efficient methods for treatment. With the great development and regeneration of nanotechnology over the last 25 years, various nanoparticles in different structures, shapes and composites provide good potential for cancer therapy. There are several drugs approved by FDA used in breast cancer treatment like Cyclophosphamide, Doxorubicin Hydrochloride, Femara, Herceptin, etc. Each has several side effects as well as treatment, which limits the use of drugs due to heart failure, pulmonary dysfunction, or immunodeficiency. Recently, such side effects are greatly reduced by using innovative delivery techniques. Some drugs have been approved for use in cancer treatment under the concept of drug delivery, such as Doxil (liposomal loaded doxorubicin). The purpose of this study is to investigate the effect of copper nanoparticles (CuNPs) as a drug model for cancer treatment, either in their free form or encapsulated in Soy lecithin liposomes (SLP) from plant origin as a cheap source of lipids. CuNPs were prepared by the chemical reduction method and loaded onto SLP through the thin film hydration method. The drug model Cu/SLP was successfully combined. The characteristics of the free CuNPs, liposomes, and the combined form, zeta potential, size distribution, drug encapsulation efficiency (EE%), drug release profile, Fourier transform infrared (FTIR), and transmission electron microscopy (TEM), were checked, followed by an in vitro study on the breast cancer cell line Mcf-7 as a model for cytotoxicity evaluation. The optimal Cu/SLP had a particle mean size of 81.59 ± 14.93 nm, a negative zeta potential of - 50.7 ± 4.34 mV, loaded CuNPs showed an EE% of 78.9%, a drug release profile for about 50% of the drug was released after 6 h, and FTIR analysis was recorded. The cytotoxicity assay showed that the IC50 of Cu/SLP is smaller than that of free CuNPs. These results give clear evidence of the efficacy of using the combined Cu/SLP rather than CuNPs alone as a model drug carrier prepared from plant origin against cancer, both medically and economically.

Vendor evaluation platform for acquisition of medical equipment based on multi-criteria decision-making approach.

The purchase of medical equipment is a critical issue that should be planned properly. The selection of the most appropriate vendor impacts time, effort, and expenses. Therefore, the challenge is to strike a balance between the available budget and the required equipment. The study aims to select the best vendor for supplying medical equipment based on Emergency Care Research Institute (ECRI) standards. The multi-criteria decision-making approach has been adopted through three methods; Multi-Objective Optimization by Ratio Analysis (MOORA), Simple Additive Weighting (SAW), and Technique for Order Preference by Similarity to Ideal Solution (TOPSIS). The criteria of selection are divided into general, technical, and financial. The criteria are weighted using three methods: CRITIC, entropy, and expert judgment. The Vendor Evaluation Program for Medical Equipment (VEPME) is designed to automatically select the best vendor. Medical imaging equipment is selected to test the program by four modalities: X-ray equipment, CT, MRI, and ultrasound. The best scenario was given by the entropy-TOPSIS. As a result, this methodology was adopted by the program. The results demonstrate the robustness of the proposed methodology by comparing the VEPME output to expert judgment.

Recognition of 7 genes signature (Cirrhosis Risk Score) in the diagnosed non-responders to DAAs therapy by intra-PBMCs nested HCV RNA PCR.

BACKGROUND AND AIMS: Predictors of chronic HCV response to oral antiviral therapy (OAT) are related to host genetic variations. Single nucleotide polymorphisms (SNP) and alleles variations of host genes in association with hepatic fibro-cirrhotic changes have a distinct role in OAT outcomes. The current research evaluated the association of Cirrhosis-Risk-Scores (CRS) values, based on the correlation of seven genes signature-SNPs, with sonographic liver parenchymal changes in determining OAT outcomes. METHODS: All study subjects (n = 54) were recruited three months after completing OAT and classified into three groups. Group I (n = 21) had negative HCV PCR, group II (n = 17) showed positive solitary intra-PBMCs HCV infection, and group III(n = 16) was serum HCV RNA PCR-positive. All study-population were subjected to examination by hepatic-ultrasound (US), FIB-4-scoring, and screening for 7 gene-signature that addressed CRS values as low, intermediate, and high depending on gene SNPs identification. RESULTS: Group I showed a significant association with low CRS values compared to other groups (P < 0.001). Solitary intra- PBMCs HCV infection in group II was significantly combined with intermediate CRS values in comparison to groups I and III (P < 0.001). The high CRS values were significantly found in group III when compared to groups I and II (P < 0.01). On US imaging, low CRS values were common in normally appeared hepatic parenchyma (P < 0.001) and high CRS values were frequent in coarse-liver (P < 0.001), while bright-liver-tissues appearance was mainly detected in the intermediate CRS category (P = 0.09). On FIB-4 scoring, high CRS value were associated with hepatic fibro-cirrhosis compared to intermediate (P < 0.001) and low (P = 0.08) CRS-categories. CONCLUSION: The current study concluded the association of (a) high CRS values with coarse liver in viral-RNA serologic relapse, (b) low CRS values with normal liver tissues in sustained virologic response (SVR), (c) intermediate CRS values with bright liver in solitary PBMCs relapse.

Innovative technologies to enhance oil recovery.

The processes for extracting and refining edible oils are well-established in industry at different scales. However, these processing lines encounter inefficiencies and oil losses when recovering crude or refined oil. Palm oil and olive oil extraction methods are used mainly as a combination of physical, thermal, and centrifugal methods to recover crude oil, which results in oil losses in the olive pomace or in palm oil effluents. Seed oils generally require a seed steam conditioning, and cooking stage, followed by physical oil recovery through an inefficient expeller. Most of the crude oil remaining in the expeller cake is then recovered by hexane. Crude seed oil is further refined in stages that also undergo oil losses. This chapter provides an overview of innovative technologies using microwave, ultrasound, megasonic and pulsed electric field energies, which can be used in the above-mentioned crude and refined oil processes to improve oil recovery. This chapter describes traditional palm oil, olive oil, and seed oil processes, as well as the specific process interventions that have been tested with these technologies. The impact of such technology interventions on oil quality is also summarized.

Electrospun cellulose acetate/activated carbon composite modified by EDTA (rC/AC-EDTA) for efficient methylene blue dye removal.

The present study fabricated regenerated cellulose nanofiber incorporated with activated carbon and functionalized rC/AC3.7 with EDTA reagent for methylene blue (MB) dye removal. The rC/AC3.7 was fabricated by electrospinning cellulose acetate (CA) with activated carbon (AC) solution followed by deacetylation. FT-IR spectroscopy was applied to prove the chemical structures. In contrast, BET, SEM, TGA and DSC analyses were applied to study the fiber diameter and structure morphology, the thermal properties and the surface properties of rC/AC3.7-EDTA. The CA was successfully deacetylated to give regenerated cellulose nanofiber/activated carbon, and then ethylenediaminetetraacetic acid dianhydride was used to functionalize the fabricated nanofiber composite. The rC/AC3.7-EDTA, rC/AC5.5-EDTA and rC/AC6.7-EDTA were tested for adsorption of MB dye with maximum removal percentages reaching 97.48, 90.44 and 94.17%, respectively. The best circumstances for batch absorption experiments of MB dye on rC/AC3.7-EDTA were pH 7, an adsorbent dose of 2 g/L, and a starting MB dye concentration of 20 mg/L for 180 min of contact time, with a maximum removal percentage of 99.14%. The best-fit isotherm models are Temkin and Hasely. The outcome of isotherm models illustrates the applicability of the Langmuir isotherm model (LIM). The maximal monolayer capacity Qm determined from the linear LIM is 60.61 for 0.5 g/L of rC/AC3.7-EDTA. However, based on the results from error function studies, the generalized isotherm model has the lowest accuracy. The data obtained by the kinetic models' studies exposed that the absorption system follows the pseudo-second-order kinetic model (PSOM) throughout the absorption period.

Dopamine / Artesunate loaded polyhydroxybutyrate-g-cellulose- magnetite zinc oxide core shell nanocomposites: Synergistic antimicrobial and anticancer efficacy.

In this study, polyhydroxybutyrate-g-cellulose - Fe3O4/ZnO (PHB-g-cell- Fe3O4/ZnO) nanocomposites (NCs) was synthesized and used as a delivery system for Dopamine (DO) /Artesunate (ART) drugs. Different types of cells (Ccell, Scell, Pcell) grafted with PHB were designed and mixed with different contents of Fe3O4/ZnO. Physical and chemical features of PHB-g-cell-Fe3O4/ZnO NCs were detected by FTIR, XRD, dynamic light scattering, transmission electron microscopy, and scanning electron microscopy. ART/DO drugs were loaded into PHB-g-cell- Fe3O4/ZnO NCs by single emulsion technique. The rate of drugs release was studied at different pHs (5.4, 7.4). Owing to the overlap between the absorption bands of both drugs, differential pulse adsorptive cathodic stripping voltammetry (DP-AdCSV) was used for the estimation of ART. To study the mechanism of ART and DO release, zero-order, first order, Hixon Crowell, Higuchi and Korsmeyer-Peppas models were applied to the experiment results. The results showed that Ic50 of ART @PHB-g-Ccell-10% DO@ Fe3O4/ZnO, ART @PHB-g-Pcell-10% DO@ Fe3O4/ZnO and ART @PHB-g-Scell-10% DO@ Fe3O4/ZnO were 21.22, 12.3, and 18.11 µg/mL, respectively. The results revealed that ART @PHB-g-Pcell-10% DO@ Fe3O4/ZnO was more effective against HCT-116 than the carriers loaded by a single drug. The antimicrobial efficacy of the nano-loaded drugs was considerably improved compared with free drugs.

Reversion of breast epithelial polarity alterations caused by obesity.

Molecular links between breast cancer risk factors and pro-oncogenic tissue alterations are poorly understood. The goal of this study was to characterize the impact of overweight and obesity on tissue markers of risk, using normal breast biopsies, a mouse model of diet-induced obesity, and cultured breast acini. Proliferation and alteration of epithelial polarity, both necessary for tumor initiation, were quantified by immunostaining. High BMI (>30) and elevated leptin were associated with compromised epithelial polarity whereas overweight was associated with a modest increase in proliferation in human and mice mammary glands. Human serum with unfavorable adipokine levels altered epithelial polarization of cultured acini, recapitulating the effect of leptin. Weight loss in mice led to metabolic improvements and restored epithelial polarity. In acini cultures, alteration of epithelial polarity was prevented by antioxidants and could be reverted by normalizing culture conditions. This study shows that obesity and/or dietary factors modulate tissue markers of risk. It provides a framework to set target values for metabolic improvements and to assess the efficacy of interventional studies aimed at reducing breast cancer risk.

Effective degradation of atrazine by spinach-derived biochar via persulfate activation system: Process optimization, mechanism, degradation pathway and application in real wastewater.

Herein, biochar derived from spinach remnants was prepared for the first-time for the utilization in persulfate (PS) activation to effectively degrade atrazine. Characteristics of the prepared biochar were explored using advanced analyses. Control experiments implied the efficient activation of PS in the presence of the synthesized biochar. The highest degradation of atrazine (99.8%) could be attained at atrazine concentration of 7.2 mg/L, PS concentration of 7.7 mM, biochar dose of 1.88 g/L and reaction time of 120 min. The prepared biochar displayed a high recyclability performance attaining degradation ratios of 98.2, 96.53, 96.4, 92.8 and 88% in five sequential cycles under the optimum conditions. The degradation mechanism was explored showing that sulfate radicals were the prime reactive species in the degradation system. The degradation intermediates were specified, and the degradation pathways were propositioned. The highest REs in agrochemical industrial wastewater reached 80.21 and 83.43% of atrazine and TOC after 2 h. NH3 (348.4 mg/L) was reduced to 168.3 mg/L (RE: 51.7%) while level of NO3 (94.7 mg/L) was increased by 98.8% (188.3 mg/L) in the treated effluent due to oxidation of NH3 to nitrite and then nitrate. Extension of reaction time could contribute to achieving full mineralization of the real wastewater due to the residual PS after 120 min. The effectiveness and low-cost of biochar@PS system as well as its high performance in degrading real wastewater support the efficiency of the prepared biochar to be applied on an industrial scale.

Thymoquinone, piperine, and sorafenib combinations attenuate liver and breast cancers progression: epigenetic and molecular docking approaches.

BACKGROUND: Traditional herbal medicine has been used for centuries to cure many pathological disorders, including cancer. Thymoquinone (TQ) and piperine (PIP) are major bioactive constituents of the black seed (Nigella sativa) and black pepper (Piper nigrum), respectively. The current study aimed to explore the potential chemo-modulatory effects, mechanisms of action, molecular targets, and binding interactions after TQ and PIP treatments and their combination with sorafenib (SOR) against human triple-negative breast cancer (MDA-MB-231) and liver cancer (HepG2) cells. METHODS: We determined drug cytotoxicity by MTT assay, cell cycle, and death mechanism by flow cytometry. Besides, the potential effect of TQ, PIP, and SOR treatment on genome methylation and acetylation by determination of DNA methyltransferase (DNMT3B), histone deacetylase (HDAC3) and miRNA-29c expression levels. Finally, a molecular docking study was performed to propose potential mechanisms of action and binding affinity of TQ, PIP, and SOR with DNMT3B and HDAC3. RESULTS: Collectively, our data show that combinations of TQ and/or PIP with SOR have significantly enhanced the SOR anti-proliferative and cytotoxic effects depending on the dose and cell line by enhancing G2/M phase arrest, inducing apoptosis, downregulation of DNMT3B and HDAC3 expression and upregulation of the tumor suppressor, miRNA-29c. Finally, the molecular docking study has identified strong interactions between SOR, PIP, and TQ with DNMT3B and HDAC3, inhibiting their normal oncogenic activities and leading to growth arrest and cell death. CONCLUSION: This study reported TQ and PIP as enhancers of the antiproliferative and cytotoxic effects of SOR and addressed the mechanisms, and identified molecular targets involved in their action.

Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation.

A new heterocyclic azo dye ligand (L) was synthesized by the combination of 4-amino antipyrine with 4-aminophenol. The new Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) complexes were synthesized in excellent yields. The metal chelate structures were elucidated using elemental analyses, FT-IR, 1H-NMR, mass, magnetic moment, diffused reflectance spectral and thermal analysis (TG-DTG), and molar conductivity measurement. According to the FT-IR study, the azo dye ligand exhibited neutral tri-dentate behavior, binding to the metal ions with the azo N, carbonyl O, and protonated phenolic OH. The 1H-NMR spectral study of the Zn(II) complex supported the coordination of the zo dye ligand without proton displacement of the phenolic OH. Diffused reflectance and magnetic moment studies revealed the octahedral geometry of the complexes, as well as their good electrolytic nature, excepting the Zn(II) and Cd(II) complexes, which were nonelectrolytes, as deduced from the molar conductivity study. The theoretical calculations of optimized HOMO-LUMO energies, geometrical parameters, electronic spectra, natural atomic charges, 3D-plots of MEP, and vibrational wavenumbers were computed and elucidated using LANL2DZ and 6-311G (d, p) basis sets of density functional theory (DFT) with the approach of B3LYP DFT and TD-DFT methods. The ligand and complexes have been assayed for their antimicrobial activity and compared with the standard drugs. Most of the complexes have manifested excellent antimicrobial activity against various microbial strains. A molecular docking investigation was also performed, to acquire more information about the binding mode and energy of the ligand and its metal complexes to the Escherichia coli receptor using molecular docking. Altogether, the newly created ligand and complexes showed positive antibacterial effects and are worth future study.

A logarithmically amortising temperature effect for supervised learning of wheat solar disinfestation of rice weevil Sitophilus oryzae (Coleoptera: Curculionidae) using plastic bags.

This work investigates the effectiveness of solar heating using clear polyethylene bags against rice weevil Sitophilus oryzae (L.), which is one of the most destructive insect pests against many strategic grains such as wheat. In this paper, we aim at finding the key parameters that affect the control heating system against stored grain insects while ensuring that the wheat grain quality is maintained. We provide a new benchmark dataset, where the experimental and environmental data was collected based on fieldwork during the summer in Canada. We measure the effectiveness of the solution using a novel formula to describe the amortising temperature effect on rice weevil. We adopted different machine learning models to predict the effectiveness of our solution in reaching a lethal heating condition for insect pests, and hence measure the importance of the parameters. The performance of our machine learning models has been validated using a 10-fold cross-validation, showing a high accuracy of 99.5% with 99.01% recall, 100% precision and 99.5% F1-Score obtained by the Random Forest model. Our experimental study on machine learning with SHAP values as an eXplainable post-hoc model provides the best environmental conditions and parameters that have a significant effect on the disinfestation of rice weevils. Our findings suggest that there is an optimal medium-sized grain amount when using solar bags for thermal insect disinfestation under high ambient temperatures. Machine learning provides us with a versatile model for predicting the lethal temperatures that are most effective for eliminating stored grain insects inside clear plastic bags. Using this powerful technology, we can gain valuable information on the optimal conditions to eliminate these pests. Our model allows us to predict whether a certain combination of parameters will be effective in the treatment of insects using thermal control. We make our dataset publicly available under a Creative Commons Licence to encourage researchers to use it as a benchmark for their studies.

Benzimidazole Derivatives Suppress Fusarium Wilt Disease via Interaction with ERG6 of Fusarium equiseti and Activation of the Antioxidant Defense System of Pepper Plants.

Sweet pepper (Capsicum annuum L.), also known as bell pepper, is one of the most widely grown vegetable crops worldwide. It is attacked by numerous phytopathogenic fungi, such as Fusarium equiseti, the causal agent of Fusarium wilt disease. In the current study, we proposed two benzimidazole derivatives, including 2-(2-hydroxyphenyl)-1-H benzimidazole (HPBI) and its aluminum complex (Al-HPBI complex), as potential control alternatives to F. equiseti. Our findings showed that both compounds demonstrated dose-dependent antifungal activity against F. equiseti in vitro and significantly suppressed disease development in pepper plants under greenhouse conditions. According to in silico analysis, the F. equiseti genome possesses a predicted Sterol 24-C-methyltransferase (FeEGR6) protein that shares a high degree of homology with EGR6 from F. oxysporum (FoEGR6). It is worth mentioning that molecular docking analysis confirmed that both compounds can interact with FeEGR6 from F. equiseti as well as FoEGR6 from F. oxysporum. Moreover, root application of HPBI and its aluminum complex significantly enhanced the enzymatic activities of guaiacol-dependent peroxidases (POX), polyphenol oxidase (PPO), and upregulated four antioxidant-related enzymes, including superoxide dismutase [Cu-Zn] (CaSOD-Cu), L-ascorbate peroxidase 1, cytosolic (CaAPX), glutathione reductase, chloroplastic (CaGR), and monodehydroascorbate reductase (CaMDHAR). Additionally, both benzimidazole derivatives induced the accumulation of total soluble phenolics and total soluble flavonoids. Collectively, these findings suggest that the application of HPBI and Al-HPBI complex induce both enzymatic and nonenzymatic antioxidant defense machinery.

Molecular dynamics simulation of phosphatidylcholine membrane in low ionic strengths of sodium chloride.

The one-microsecond molecular dynamics simulations of a membrane-protein complex investigate the influence of the aqueous sodium chloride solutions on the structure and dynamics of a palmitoyl-oleoyl-phosphatidylcholine bilayer membrane. The simulations were performed on five different concentrations (40, 150, 200, 300, and 400 mM) in addition to a salt-free system by using the charmm36 force field for all atoms. Four biophysical parameters, (membrane thicknesses of annular and bulk lipids, and the area per lipid of both leaflets), were computed separately. Nevertheless, the area per lipid was expressed by using the Voronoi algorithm. All time-independent analyses were carried out for the last 400 ns trajectories. Different concentrations revealed dissimilar membrane dynamics before equilibration. The biophysical properties of the membrane (thickness, area-per-lipid, and order parameter) have non-significant changes with increasing ionic strength, however, the 150 mM system had exceptional behavior. Sodium cations were dynamically penetrating the membrane forming weak coordinate bonds with single or multiple lipids. Nevertheless, the binding constant was unaffected by the cation concentration. The electrostatic and Van der Waals energies of lipid-lipid interactions were influenced by the ionic strength. On the other hand, the Fast Fourier Transform was performed to figure out the dynamics at the membrane-protein interface. The nonbonding energies of membrane-protein interactions and order parameters explained the differences in the synchronization pattern. All results were consensus with experimental and theoretical works.Communicated by Ramaswamy H. Sarma.