Similar Compounds Research Articles

Phytochemical Screening of Seaweed Flour (Eucheuma cottonii) Using Various Organic Solvents and Its Application in Tilapia Feed (Oreochromis niloticus)

This study aims to qualitatively analyze the bioactive compounds in Eucheuma cottonii seaweed flour extract and its application in commercial feed for tilapia (Oreochromis niloticus). The methodology employed is experimental and consists of two phases. Phase 1 involves the extraction of E. cottonii flour using three different organic solvents with varying polarity (ethanol, ethyl acetate, and a combination of ethanol + ethyl acetate). The testing parameters include qualitative phytochemical tests for alkaloids, steroids/triterpenoids, saponins, flavonoids, and tannins. Phase 2 consists of the application of the extract to tilapia over a 30-day rearing period with four treatments: control/commercial feed (P0), commercial feed + ethanol extract (P1), commercial feed + ethyl acetate extract (P2), and commercial feed + combined ethanol and ethyl acetate extract (P3). The parameters tested include absolute weight, specific growth rate, survival rate, and water quality. Phytochemical and water quality data are presented in table format. Meanwhile, growth and survival data are analyzed using ANOVA, followed by Duncan’s test for significant differences. The results of the researches carried out, it can be concluded that the phytochemical analysis of E. cottonii extract in ethanol and the ethanol + ethyl acetate combination yielded similar compounds: alkaloids, steroids/triterpenoids, and flavonoids. The ethyl acetate extract contained triterpenoids and flavonoids. Both saponins and tannins returned negative results across all organic solvent treatments. All treatments with the addition of E. cottonii seaweed extract in various organic solvents demonstrated better growth in tilapia compared to the control treatment.

Absolute Quantification of Phenylbutanoids in Zingiber cassumunar Roxb. Rhizome by Quantitative 1H NMR.

Quantitative determination of pharmacologically active constituents in medicinal plants is critical for quality control. Due to the chemical complexity of the crude plant extracts, the presence of interfering compounds is often problematic for the unambiguous quantitation of the designed bioactive compounds. Considering the method of quantification, quantitative NMR spectroscopy (qNMR) has gained substantial popularity as a powerful and effective technique for both qualitative and quantitative analyses of natural products. The aim of this study is to develop a quantitative NMR method for quantifying the bioactive phenylbutanoids in Zingiber cassumunar rhizome crude extract. Quantitative 1H NMR (qHNMR) measurements were performed on a 600 MHz NMR spectrometer using an internal standard for the determination of the absolute quantities of four phenylbutanoids in Z. cassumunar rhizome crude extract. The direct quantification of four characteristic phenylbutanoids, i.e., (E)-1-(3',4'-dimethoxyphenyl)butadiene (DMPBD), (E)-1-(2',4',5'-trimethoxyphenyl)butadiene (TMPBD), (E)-4-(3',4'-dimethoxyphenyl)but-3-en-1-ol, and (E)-4-(3',4'-dimethoxyphenyl)but-3-en-1-yl acetate, in crude extract by qHNMR using an internal standard was achieved, with high specificity and sensitivity. The selected 1H NMR signals could unambiguously be assigned and did not overlap with other resonances, including the highly similar compounds DMPBD and TMPBD. The method is linear in the concentration range of 0.70-14.52 mg/mL, with a limit of quantification of 0.46-0.68 mg/mL. The RSD values of intraday and interday precisions are in the range of 0.23%-0.74% and 0.29%-0.52%, respectively. The average recoveries are 99.54%-100.18%. A rapid, accurate, and precise method using 1H NMR for the simultaneous quantitation of four phenylbutanoids in the crude extract of Z. cassumunar rhizome was developed and validated.

Microstructure evolution of CdZnTe crystals irradiated by heavy ions

Consideration of irradiation effects is important for in-orbit operation and radiation protection in aerospace applications. The configuration of irradiation defects and their impact on deteriorating the carrier transport properties of CZT crystals need to be clarified. In this study, the microdefect evolution mechanism of CdZnTe (CZT) crystals under 10 MeV Chlorine (Cl) ion irradiation at flux of 1×1010∼1×1012 n·cm-2 are investigated. The stacking faults first appear in the CZT crystal at 4.5×10-4 displacement per atom (dpa), which are categorized into slip-type, gap-type and vacancy-type. In order to hinder the further expansion of stacking fault, S-shaped stacking fault dipole appears. When the dpa reaches 4.5×10-2, the local phase transition occurs in the damage zone to form CuPt-A ordered phase with ZnTe/CdTe periodic arrangement because the fluctuation in local composition and strain caused by cascade collisions. The deterioration of electric field distribution and charge collection caused by irradiation damage layer leads to the decrease of γ-ray detection ability. The energy resolution (ER) of the CZT detector for γ-ray can be maintained at 30.6% when the ion flux accumulates to 1×1012 n·cm-2, revealing high irradiation hardness. Consequently, these findings provide a theoretical basis for the radiation damage recovery of CZT detectors, further demonstrating that CZT crystals are the most competitive new generation of room-temperature nuclear radiation detection materials, and can provide radiation protection strategies for similar compound semiconductor materials.

Abiraterone and Galeterone, Powerful Tools Against Prostate Cancer: Present and Perspective

Due to the high prostate cancer incidence worldwide, the development of different methods of treatment continues to be a hot research topic. Since its first clinical application at the beginning of the 2010s, abiraterone in the form of prodrug abiraterone acetate continues to be the most used hormone derivative in the treatment of castration-resistant prostate cancer. This is the reason behind the publication of many scientific results regarding its synthesis, biological activity, metabolism, novel designed steroid derivatives based on its structure, etc. A similar steroid compound with a heterocycle in the C17 position, called galeterone, also designed to treat prostate cancer, continues to be in clinical studies, which provides further proof of the importance of these steroid derivatives. Besides prostate cancer treatment, abiraterone showed indications for possible clinical application in the treatment of breast, ovarian, lung, kidney, salivary gland, and adrenocortical cancer, congenital adrenal hyperplasia, Cushing’s syndrome, and COVID-19, while galeterone is investigated for its use against prostate, pancreatic, and breast cancer. Herein, we report a review comprising methods of synthesis, possible clinical applications, and mechanisms of action, as well as structures and bioactivities of derivatives of these two important steroids.

Studying the Antimicrobial Effects of Silver Nanoparticles Coated with Alginate Biosynthesized by Dulcicalothrix alborzica

Introduction: Nowadays, Cyanobacteria are one of the important candidates in the green biosynthesis of nanoparticles. Considering the detrimental effects of chemically synthesized nanoparticles, the aim of this study was the biosynthesis and antimicrobial activity of nanoparticles by aquatic cyanobacterium. Methods: Silver nanoparticles (AgNPs) were biosynthesized using three different approaches: wet biomass, boiling, and extracellular polysaccharides (EPS). Alginate coating was employed to enhance the nanoparticles' stability. Characterization of the nanoparticles was performed using UV-vis spectroscopy, Fourier transform infrared (FTIR) analysis, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and zeta potential measurements. The antimicrobial properties of the nanoparticles were evaluated against fish pathogenic bacteria and fungi. Statistical analyzes were performed with SPSS version 16 software, and the significant difference between the means was performed with one-way analysis of variance with 95% confidence limits and Tukey's test, and the results were drawn as a graph with Excel software. Results: The UV-vis spectroscopy results confirmed the synthesis of AgNPs in all three methods. FTIR analysis revealed similar spectra for all three methods, indicating comparable purity and production of similar compounds. Electron microscope images showed the sphericity of nanoparticles prepared by boiling method, and the average diameter of uncoated and alginate coated nanoparticles was 38 and 180.04 nm, respectively. Zeta potential analysis indicated a positive surface charge on the nanoparticles. The highest zone of inhibition was observed for AgNPs synthesized by the boiling method and coated with alginate. Similar results were obtained for the antifungal activity, with Saprolegnia exhibiting higher sensitivity to the synthesized nanoparticles compared to the other species studied. Conclusion: The novel strain Dulcicalothrix alborzica demonstrated potential as a potent producer of AgNPs with unique properties and promising applications in microbial biotechnology.

The development of small-molecule ERBB4 agonists as a treatment for heart failure

Abstract The neuregulin-1 (NRG1)/ERBB4 signaling pathway has emerged as a cardioprotective pathway and is a promising target for the treatment of chronic heart failure. Activation of ERBB4 signaling is known to decrease cardiomyocyte cell death and hypertrophy, and fibroblast collagen synthesis. Recombinant NRG1 (rNRG1) is currently tested in phase III clinical trials for heart failure, but its need for intravenous administration is a disadvantage. In an attempt to circumvent this, we hypothesized that small-molecule-induced activation of ERBB4 is feasible and would recapitulate the effects of its natural ligand on myocytes and fibroblasts. To this end, we screened 10,240 compounds for their ability to induce homodimerization of ERBB4. We identified a series of 8 similar compounds (named EF-1 – EF-8) that concentration-dependently induced ERBB4 dimerization, with EF-1 being the most potent and effective compound (n = 4-5 independent repeats in each group; Emax = 27.9 ± 4.8% relative to NRG1, EC50 = 10.5 ± 4.5 x 10-6). EF-1 showed neither cytotoxicity nor increased cell proliferation of tumor cell lines. In vitro, EF-1 significantly decreased in a concentration-dependent manner hydrogen peroxide–induced cardiomyocyte cell death (n = 4 independent repeats in each group; P<0.0001 compared to siERBB4, Fig. 1A), angiotensin-II (AngII)-induced cardiomyocyte hypertrophy (n = 20 individual cardiomyocytes in each group; P<0.0001 compared to AngII/vehicle, Fig. 1B), and collagen expression in cultured human fibroblasts (n = 3 independent repeats in each group; P=0.03 compared to siERBB4, Fig. 1C). The observed effects in cultured cardiomyocytes and fibroblasts could be abrogated by siRNA targeting ERBB4, indicating that they were mediated by ERBB4. Moreover, when used in vivo, EF-1 (2 mg/kg/day) significantly decreased AngII-induced left ventricular Col1a1 and Col3a1 mRNA expression (n = 4-5 mice in each group; P=0.02 and P=0.004 compared to AngII/vehicle, respectively) and inhibited AngII-induced myocardial total and interstitial fibrosis in wild-type mice (n = 4-5 mice in each group, Fig. 2), but not in Erbb4-null mice. Moreover, EF-1 decreased acute cardiotoxicity (assessed by troponin release) in wild-type mice treated with doxorubicin (DOX; n = 8-9 mice in each group; P<0.0001 compared to DOX/vehicle), but not in Erbb4-null mice. In conclusion, we show that small-molecule-induced ERBB4 dimerization and activation is feasible, and recapitulates anti-fibrotic and cardiomyocyte protective effects in the heart in an ERBB4-dependent manner, both in vitro and in vivo. This could be the start for the further development of small-molecule ERBB4 agonists as a novel class of drugs to treat heart failure. Cardiomyocyte-protective effect in vitroAnti-fibrotic effect in vivo

Machine learning-guided synthesis of nanomaterials for breast cancer therapy

Breast cancer is a common malignant tumor, which mostly occurs in female population and is caused by excessive proliferation of breast epithelial cells. Breast cancer can cause nipple discharge, breast lumps and other symptoms, but these symptoms lack certain specificity and are easily confused with other diseases, thus affecting the early treatment of the disease. Once the tumor progresses to the advanced stage, distant metastasis can occur, leading to dysfunction of the affected organs, and even threatening the patients’ lives. In this study, we synthesized high drug-loading gel particles and applied them to control the release of insoluble drugs. This method is simple to prepare, cost-effective, and validates their potential in breast cancer therapy. We first characterized the morphology and physicochemical properties of gel loaded with newly synthesized compound 1 by scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FT-IR), and thermal gravimetric analysis (TGA). Using newly synthesized insoluble compound 1 as a model drug, its efficacy in treating breast cancer was investigated. The results showed that hydrogel@compound 1 was able to significantly inhibit the proliferation, migration and invasion of breast cancer cells. Additionally, we utilized machine learning to screen three structurally similar compounds, which showed promising therapeutic effects, providing a new approach for the development of novel small-molecule drugs.

Unveiling the Potential of Hyptis Capitata and Hyptis Brevipes Compounds in Overcoming Apoptosis Resistance and Inducing Targeted Cell Cycle Arrest in Breast Cancer Stem Cells

Breast cancer stem cells (CSC), as a kind of tumor cells, are able to regenerate themselves, leading to apoptosis resistance and cancer relapse. In this study, we investigated the potential of Hyptis Capitata and Hyptis Brevipes compounds in preventing apoptosis resistance and inducing targeted cell cycle arrest in CSC. The cytotoxic effects of the compounds were evaluated using 3-[4,5-dimethylthiazol-2-yl]-2,5 diphenyl tetrazolium bromide (MTT) assay and the cell cycle distribution and apoptosis induction were assessed through flow cytometry analysis. The phytochemical characterization of Hyptis bravipes extract (HBE) and Hyptis capitata extract (HCE) conducted under thin layer chromatography (TLC) and high-performance liquid chromatography (HPLC) analysis. The results revealed that Hyptis Brevipes extract (HBE) exhibited strong cytotoxicity towards CSCs, with an IC50 value of 89 µg/mL. In contrast, Hyptis Capitata extract (HCE) showed weak growth inhibition, with an IC50 value greater than 500 µg/mL. Subsequent analysis demonstrated that HBE induced cell cycle arrest in the G2/M and S phases and significantly increased apoptosis in the CSC population. Furthermore, phytochemical characterization using TLC and HPLC revealed that HBE and HCE share similar constituent compounds, with HBE exhibiting a more diverse compound content and stronger cytotoxic effects. These findings provide valuable insights into the potential of Hyptis Capitata and Hyptis Brevipes compounds as targeted agents against breast cancer stem cells and contribute to understanding their chemical profiles and pharmacological properties. HIGHLIGHTS Hyptis brevipes extract induced cell cycle arrest in G2/M and S phases. Cytotoxicity of Hyptis brevipes leading to apoptosis induction on CSC Hyptis brevipes significantly targeted Breast Cancer Stem Cells GRAPHICAL ABSTRACT

Resistance risk assessment of Rhizoctonia solani to four fungicides.

Hexaconazole, thifluzamide, difenoconazole and azoxystrobin are widely used fungicides for the control of Rhizoctonia solani in China. However, few studies have assessed the sensitivity and resistance risk of R. solani to these four fungicides. The sensitivities of 126 R. solani isolates to hexaconazole, thifluzamide, difenoconazole and azoxystrobin were determined, with average half maximal effective concentration (EC50) values of 0.0386, 0.0659, 0.663 and 1.508 μg mL-1, respectively. Field resistance monitoring of the four fungicides showed that the three isolates had moderate resistance to difenoconazole. Resistant mutants to the four fungicides were obtained by fungicide adaptation, and resistance could be stably inherited by most mutants. Compared with those of the parent isolates, the biological characteristics of hexaconazole-resistant mutants exhibited enhanced or similar compound fitness index (CFI), whereas most of the other mutants displayed reduced or comparable CFI. There was evidence of positive cross-resistance between hexaconazole and difenoconazole. In the presence of fungicides, the expression of the CYP51 genes in hexaconazole- and difenoconazole-resistant mutants significantly increased, the expression of SDH genes in thifluzamide-resistant mutants significantly decreased, and the expression of the Cyt b gene in azoxystrobin-resistant mutants did not significantly change. Based on these data, we speculated that R. solani had a low-to-medium resistance risk to four fungicides. The change of target gene expression may be one of the reasons for fungicide resistance in R. solani. This study provides a theoretical basis for monitoring resistance emergence and developing resistance management strategies to control R. solani. © 2024 Society of Chemical Industry.

Using Celery Powder in a Semi-Dry Fermented Sausage 'Heat-Treated Sucuk': Nitrosamine Formation, Lipid Oxidation, and Volatile Compounds.

This study investigated the effect of using celery powder (CP) as source of pre-converted nitrite (treatments: A: 150 mg/kg NaNO2, B: 100 mg/kg NaNO2 + CP as 50 mg/kg NaNO2 equivalent, C: 50 mg/kg NaNO2 + CP as 100 mg/kg NaNO2 equivalent, D: CP as 150 mg/kg NaNO2 equivalent) on the physicochemical and microbiological properties in heat-treated sucuk (HTS), a kind of semi-dry fermented sausage. The influence of cooking time (CT) on the nitrosamine formation in HTS with and without CP was also determined. The results indicated that the use of CP increased the pH value and decreased the aw value. Micrococcus/Staphylococcus and residual nitrite were not affected by the use of CP. TBARS value varied from 0.78 to 0.90 mg MDA/kg. CP did not affect the abundance of hexanal in HTS, however, it increased the abundance of camphene. The results of PCA showed that treatments A, B, and C had similar volatile compound profiles. CP did not affect both N-nitrosodimethylamine and N-nitrosodiethylamine, but their levels increased as the CT increased. Increased CT also resulted in increased N-nitrosopiperidine (NPIP) in all treatments, but the cooking for 1 min did not cause a significant increase in treatments A, B, and C. CP leads to a significant increase in NPIP content, especially after 3 and 5 min of cooking in HTS.

High Resolving Power Electrospray Ionization Ion Mobility Spectrometer Based on Fourier Deconvolution Multiplexing.

The resolving power of the drift tube ion mobility spectrometry (IMS) is mainly dependent on the drift length, the drift voltage, the pulse width of an ion gate, and the pressure inside the drift tube. Electrospray ionization (ESI)-IMS is a highly sensitive and reliable technique for the detection and analysis of nonvolatile compounds, and high resolving power is necessary to separate structurally similar compounds. To improve the analytical performance of atmospheric pressure ESI-IMS, the Fourier deconvolution (FD) multiplexing technique is investigated as an effective and convenient means to improve the resolving power as well as the signal-to-noise ratio. By reducing the equivalent ion gate opening width to 5 μs using a typical Tyndall-Powell ion shutter, a high resolving power RP up to 170 can be achieved with a drift length of 12 cm and a drift voltage of 10 kV. Rhodamine 6G (R6G), sodium dodecyl sulfate (SDS), methacycline, oxytetracycline, and ractopamine were evaluated using the FD-ESI-IMS, and mixtures with similar ion mobility can be well separated without prolonging the drift length.

Persistent Na + current couples spreading depolarization to seizures in Scn8a gain of function mice.

Spreading depolarization (SD) is a slowly propagating wave of massive cellular depolarization that transiently impairs the function of affected brain regions. While SD typically arises as an isolated hemispheric event, we previously reported that reducing M-type potassium current (I KM ) by ablation of Kcnq2 in forebrain excitatory neurons results in tightly coupled spontaneous bilateral seizure-SD complexes in the awake mouse cortex. Here we find that enhanced persistent Na + current due to gain-of-function (GOF) mutations in Scn8a (N1768D/+, hereafter D/+) produces a similar compound cortical excitability phenotype. Chronic DC-band EEG recording detected spontaneous bilateral seizure-SD complexes accompanied by seizures with a profound tonic component, which occurs predominantly during the light phase and were detected in the mutant mice across ages between P40-100. Laser speckle contrast imaging of cerebral blood flow dynamics resolved SD as bilateral wave of hypoperfusion and subsequent hour-lasting hypoperfusion in Scn8a D/+ cortex in awake head-restrained mice subjected to a subconvulsive PTZ. Subcortical recordings in freely moving mice revealed that approximately half of the spontaneous cortical seizure-SD complexes arose with concurrent SD-like depolarization in the thalamus and delayed depolarization in the striatum. In contrast, SD-like DC potential shifts were rarely detected in the hippocampus or upper pons. Consistent with the high spontaneous incidence in vivo , cortical slices from Scn8a D/+ mice showed a raised SD susceptibility, and pharmacological inhibition of persistent Na + current (I NaP ), which is enhanced in Scn8a D/+ neurons, inhibited SD generation in cortical slices ex vivo , indicating that I NaP contributes to SD susceptibility. Ex vivo Ca 2+ imaging studies using acute brain slices expressing genetic Ca 2+ sensor (Thy1-GCAMP6s) demonstrated that pharmacological activation of I KM suppressed Ca 2+ spikes and SD, whereas I KM inhibitor drastically increased the frequency of Ca 2+ spikes in the hippocampus of Scn8a D/+ mice, but not in WT, suggesting that I KM restrains the hyperexcitability resulting from Scn8a GOF mutation. Together, our study identifies a cortical SD phenotype in Scn8a GOF mice shared with the Kcnq2 - cKO model of developmental epileptic encephalopathy and reveals that an imbalance of non-inactivating inward and outward membrane currents bidirectionally modulates spatiotemporal SD susceptibility.

Comprehensive Data Evaluation Methods Used in Developing the SWGDRUG Mass Spectral Reference Library for Seized Drug Identification.

The mass spectral library of the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG) is the most comprehensive free reference database of its kind in the world. It provides reliable mass spectra for identification of seized drugs, their metabolites, and related forensic compounds when using gas chromatography/mass spectrometry (GC/MS). The SWGDRUG library (version 3.13) contains spectra for 3598 compounds. All spectra are evaluated by the Mass Spectrometry Data Center (MSDC) at the National Institute of Standards and Technology (NIST). Over the past few years, new evaluation methods aided by improved software have been developed. First, all chemical information, such as chemical structure and name, is confirmed. Second, the product ions in each spectrum are verified to match the compound structure using the NIST MS Interpreter software tool. Subsequently, the mass spectra are compared to the same or similar compounds across six different mass spectral reference libraries using three distinct library search methods. Additionally, the NIST Artificial Intelligence Retention Indices (AIRI) software is used to help confirm the corresponding compounds of spectra, especially for those without molecular ions. Low-quality and incorrect spectra are rejected for inclusion in the library.

Emerging Roles of Gossypol in Therapy: Innovations in Prodrug Design and Nanoformulation Frontiers.

Stimuli activatable systems have the potential to deliver drugs to targeted areas by releasing therapeutic agents in response to diseased specific microenvironments such as the acidic environment commonly found in diseased tissues. This review article focuses on gossypol, a bioactive compound with inherent toxicity attributed to various factors, including the presence of its formyl groups. It highlights the potential of imine-linked gossypol-based prodrugs and nanoparticle formulations for targeted delivery and controlled release. The unique presence of polyphenolic cores on gossypol can be utilized to prepare nanoparticles. This review offers valuable insights into designing safer and more effective drug delivery systems by elucidating the masking effect and stimuli-responsive release mechanisms. Numerous examples demonstrate the conversion of formyl groups to imines, creating prodrugs that mask reactive functionalities and offer pH-responsive release. This insight can guide the design of combination therapeutics, where a second drug with an amine terminal group can form imine-linked prodrugs. Additionally, the second part discusses the use of polyphenolic moieties to create stable nanoparticles from infinite polymeric networks. Through a comprehensive examination of gossypol's properties and applications, this review emphasizes the broader implications of such a masking strategy for optimizing the therapeutic benefits of many similar bioactive compounds while minimizing adverse effects.

Harnessing high potential benzothiazole chalcones against dengue virus NS5 protein: A multi-faceted theoretical study through molecular docking, ADME, and DFT

Chalcones bearing tetralone, indanone and benzothiazole cores were synthesized successfully using a general Claisen-Schmidt condensation protocol. The prepared compounds were purified and structurally analyzed by 1H, 13C NMR, and FT-IR techniques. A multi-faceted theoretical approach, combining Density Functional Theory (DFT), molecular docking, and ADME predictions, was employed to evaluate their therapeutic potential. DFT calculations at the B3LYP/def2-TZVP level revealed key electronic properties, with TD3 compound demonstrating the highest chemical reactivity. Molecular Electrostatic Potential (MEP) and Reduced Density Gradient (RDG) analyses provided insights into the compounds' non-covalent interactions and charge distributions. Molecular docking studies against the NS5 protein (PDB: 6KR2) showed superior binding affinities for all three compounds compared to the control ligand SAH, with TD3 exhibiting the lowest binding energy (−8.41 kcal/mol) and theoretical inhibition constant (689.31 nM). ADME predictions indicated favorable drug-like properties with concerns regarding aqueous solubility and potential P-glycoprotein interactions. Toxicity evaluations highlighted challenges, particularly in hepatotoxicity and carcinogenicity. The study identified TD3 as a promising lead compound for Dengue Virus NS5 inhibition, while also emphasizing the need for targeted modifications to address toxicity concerns. This research not only contributes to anti-dengue drug discovery efforts but also provides a robust methodological framework for the theoretical evaluation of similar small compounds in future investigations.

Catalytic conversion of soluble aniline into insoluble N-phenylphenazine for wastewater treatments

Aniline, a common pollutant in industrial wastewater, requires an effective treatment method with minimal chemical usage. In this study, a two-stage catalytic oligomerization process has been developed to address this issue by converting soluble aniline into insoluble oligomers for wastewater treatment. In the first stage, aniline is oxidized using hydrogen peroxide (H2O2) and a green catalyst, iron tetraamido macrocyclic ligand (Fe-TAML) to form aniline tetramers or pentamers. In the second stage, these oligoanilines undergo further oxidation with H2O2 alone at a higher temperature, resulting in the formation of N-phenylphenazine or its derivatives. These macrocyclic compounds precipitate from the wastewater due to π− π stacking, allowing easy separation through decantation or gravity filtration. After process optimization, only 3 mg/L of Fe-TAML and 2 g/L of H2O2 are required to treat 1 g/L of aniline, achieving a remarkable 96.8% aniline removal efficiency and a 62.5% precipitate yield. This two-stage oxidation approach shows promise for treating aniline and similar aromatic compounds in real industrial wastewater.

Kidney toxicology of a novel compound Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI, ie. HQ-115) used in energy applications: An epigenetic perspective

Exposure to emerging energy-based environmental contaminants such as lithium bis(trifluoromethanesulfonyl)imide (LiTFSI, trade name HQ-115), poses a significant threat to human health, yet its impact on kidney function and epigenetic regulation remains poorly understood. Here, we investigated the effects of LiTFSI exposure on kidney-related biochemical indicators, renal injuries, and epigenetic alterations in male CD-1 mice under both 14-day and 30-day exposure durations. Our study revealed that LiTFSI exposure led to changes in kidney-related markers, notably affecting serum bicarbonate levels, while relative kidney weight remained unaffected. Histological analysis revealed tubule dilation, inflammation, and loss of kidney structure in LiTFSI-exposed mice, alongside dysregulated expression of genes associated with inflammation, renal function, and uric acid metabolism. Epigenetic analysis further identified widespread DNA methylation changes in the two exposure regimes. Functional analysis revealed that differentially methylated regions are implicated in cell apoptosis and cancer-related pathways and are enriched with development-related transcription factor binding motifs, suggesting a potential mechanism of action underlying exposure induced kidney damage. These findings underscore the intricate interplay between environmental exposures, epigenetic modulation, and kidney health, emphasizing the need for additional research to unravel precise mechanisms and develop targeted interventions to mitigate the adverse effects of LiTFSI and exposure of similar clean energy compounds on human health.

Preparation of novel semi-covalent molecularly imprinted polymer for highly improved adsorption performance of tetracycline in aqueous medium

In the present study, a novel tetracycline-imprinted polymer for tetracycline (TC) adsorption in an aqueous medium was synthesized using a semi-covalent imprinting method for the first time. In this approach, the template-monomer complex was synthesized by the reaction of 3-isopropenyl-α,α-dimethylbenzyl isocyanate (IPDMBI) as the functional monomer and TC as a template, forming a thermally reversible urethane bond (covalent bond). The polymer was characterized by Fourier transform infrared (FT-IR) spectroscopy, thermogravimetric analysis (TGA), nitrogen adsorption/desorption measurements, and determination of point zero charge (PCZ). The equilibrium time of TC onto MIP was reached in 15 min, which was described by the non-linear pseud second-order kinetic model. Adsorption isotherm was described as a dual-site Langmuir-Freundlich model and the maximum adsorption capacity, determined at pH 5.0, was found to be 76.74 mg g−1 for MIP, exhibiting higher adsorption capacity when compared with other adsorbent materials previously reported in the literature for TC. Based on the increment relative selectivity coefficient the MIP showed higher selectivity towards TC and some structurally similar compounds belonging to the tetracyclines family (oxytetracycline and chlorotetracycline), when compared with NIP (non-imprinted polymer). The obtained outcomes in terms of selectivity, maximum adsorption capacity, and fast kinetic make this imprinted polymer an outstanding material for future application in molecularly imprinted solid phase extraction for analytical purposes.

Investigation of dual inhibition of antibacterial and antiarthritic drug candidates using combined approach including molecular dynamics, docking and quantum chemical methods

Emerging antibiotic resistance in bacteria threatens immune efficacy and increases susceptibility to bone degradation and arthritic disorders. In our current study, we utilized a three-layer in-silico screening approach, employing quantum chemical methods, molecular docking, and molecular dynamic methods to explore the novel drug candidates similar in structure to floroquinolone (ciprofloxacin). We investigated the interaction of novel similar compounds of ciprofloxacin with both a bacterial protein S. aureus TyrRS (1JIJ) and a protein associated with gout arthritis Neutrophil collagenase (3DPE). UTIs and gout are interconnected through the elevation of uric acid levels. We aimed to identify compounds with dual functionality: antibacterial activity against UTIs and antirheumatic properties. Our screening based on several methods, sorted out six promising ligands. Four of these (L1, L2, L3, and L6) demonstrated favorable hydrogen bonding with both proteins and were selected for further analysis. These ligands showed binding affinities of −8.3 to −9.1 kcal/mol with both proteins, indicating strong interaction potential. Notably, L6 exhibited highest binding energies of −9.10 and −9.01 kcal/mol with S. aureus TyrRS and Neutrophil collagenase respectively. Additionally, the pkCSM online database conducted ADMET analysis on all lead ligand suggested that L6 might exhibit the highest intestinal absorption and justified total clearance rate. Moreover, L6 showed a best predicted inhibition constant with both proteins. The average RMSF values for all complex systems, namely L1, L2, L3 and L6 are 0.43 Å, 0.57 Å, 0.55 Å, and 0.51 Å, respectively where the ligand residues show maximum stability. The smaller energy gap of 3.85 eV between the HOMO and LUMO of the optimized molecule L1 and L6 suggests that these are biologically active compound. All the selected four drugs show considerable stabilization energy ranging from 44.78 to 103.87 kcal/mol, which means all four compounds are chemically and physically stable. Overall, this research opens exciting avenues for the development of new therapeutic agents with dual functionalities for antibacterial and antiarthritic drug designing.

In vivo hypotensive effect of a chemically characterised extract from the leaves of Lippia alba (Mill.) N.E.Br

Lippia alba (erva-cidreira) is often mentioned in Brazilian ethnopharmacological studies. Although its leaves have been used to treat hypertension, few studies have evaluated its hypotensive effects. This work aimed to evaluate the haemodynamic effects of Lippia alba methanolic extract and to characterise its chemical composition. Normotensive rats received an intravenous injection of L. alba extract. Systolic, diastolic, mean arterial pressures, and electrocardiographic data were analysed.1H-qNMR and LC-MS were used to assess the chemical composition. L. alba extract had significant hypotensive effects on systolic, diastolic, and mean arterial pressure. Acteoside was identified as major compound (292.6 ± 2.7 mg/g). Sixty-one other compounds were tentatively identified, mainly phenylethanoids, flavonoids, and iridoids. L. alba extract reduces systolic, diastolic, mean arterial pressure, and appears to be associated with a reduction in heart rate. Acteoside, a known hypotensive compound, may be responsible for these effects, but other structurally similar minority compounds may also contribute.