Colorectal cancer remains a major global health challenge, highlighting the need for the discovery of potent and pharmacokinetically favourable anticancer agents. Here, we report an integrated computational investigation of 44 hydrazide–hydrazone derivatives sharing a common 5H-chromen-5-one scaffold and evaluated for anticancer activity against HCT116 human colon carcinoma cells. A three-dimensional quantitative structure–activity relationship analysis was performed using CoMSIA combined with partial least squares regression, yielding a statistically robust and predictive model based on a training set of 33 compounds (q2 = 0.732; r2 = 0.953; SEE = 0.173; F = 88.607; R2test = 0.911). Hydrophobic and hydrogen-bond-acceptor fields were identified as the principal contributors to biological activity, accounting for 37.2
Phthalocyanines (Pcs) are highly versatile polycyclic macromolecules consisting of four isoindole fragments linked via nitrogen atoms to create a large conjugated ring system. These complexes have attracted particular interest owing to their remarkable chemical and thermal stability and high electron affinity, making them of high interest as active components for optical, electronic, and catalytic devices. In this work, new cobalt(II) and nickel(II) derivatives of phthalocyanine complexes have been synthesized through peripheralization of Pc’s aromatic cores by 8-hydroxyquinoline (8-HQ) fragments. Initially, 4-(quinolin-8-yloxy)phthalonitrile precursor was synthesized by condensing 4-nitrophthalonitrile (4NPN) and 8-HQ under basic catalysis. This particular phthalonitrile compound was further subjected to Co(II) or Ni(II) acetate catalyzed cyclooctamerization at refluxing dimethylformamide (DMF) to produce cobalt or nickel Pc complexes. The molecular structure of the new complexes was confirmed by melting point analysis, Fourier-transform infrared spectroscopy (FT-IR), and proton NMR 1HNMR analysis. Their electrochemical cycle voltammetry (CV) and square-wave voltammetry (SWV) analyses were implemented to establish information on their redox behavior, and additionally, their thermogravimetric (TG) analysis and derivative thermogravimetric (DTG) analysis provided information on the thermal stability of the chemical compound being examined in this test. In these particular contexts and using DMF as a spectroscopic solvent, electronic Q-bands at 668 and 676 nm for cobalt and nickel complexes have been measured. The synthesized complexes demonstrated stability at temperatures below 250 °C, while electrochemical cyclic voltammetry analysis univocally confirmed their full macrocyclic molecular structure for both Pc complexes.
In this study a low-cost, high performance bio-sorbent was developed by modifying coconut fibre with hydroxyapatite nanoparticle (HANP-CF) via wet chemical synthesis for removing Malachite green (MG) and Methylene blue (MB) dyes. HANP-CF characterized using FT-IR, SEM and BET confirmed the successful surface modification. Batch adsorption experiments were carried out to evaluate the influence of contact time, initial dye concentration, solution pH and adsorbent dose. A dose of 0.250 g of HANP-CF was optimized for maximum adsorption of MG and MB within a rapid equilibrium of 60 minutes. The data showed superior fit to the Langmuir model of isotherm, indicating monolayer adsorption on homogenous surface. The maximum adsorption capacities were recorded at 74.37 mg/g (MG) and 80.55 mg/g (MB. The adsorption process followed pseudo-second order kinetics suggesting that chemisorption is the rate- limiting step. Apart from maximum adsorption capacity for cationic dye, HANP-CF demonstrated excellent stability and reusability, maintaining its efficiency over three cycles. To test practical feasibility, the adsorbent (HANP-CF) was also applied to dyes spiked wastewater. It achieved impressive removal efficiency of 97.07
The present study investigates the impact of systematic structural modifications within the methylenedioxy-lignan scaffold on their in vitro antibacterial activity against selected oral pathogens, integrating experimental assays with molecular docking analyses. The synthetic methodology commenced with reactions involving piperonal, yielding the lactone 4-(3′,4′-methylenedioxyphenyl)-4,5-dihydro-2(3 H)-furanone (5). Further reaction of piperonal with compound 5 yielded 7-hydroxyhinokinin (6), which served as a key intermediate for the synthesis of 10 related derivatives (7–16). The antibacterial activity of these compounds was assessed against Enterococcus faecalis, Streptococcus salivarius, Streptococcus sanguinis, Lactobacillus casei, Streptococcus mutans, Streptococcus sobrinus, and Streptococcus mitis. Derivatives 9–13 exhibited no detectable activity within the tested concentration range. Compound 15 demonstrated the lowest MIC value against L. casei (80 µg/mL), while compound 14 exhibited the lowest MIC value against S. sanguinis (100 µg/mL). Variations in antibacterial activity among these compounds appear to be associated with the presence or absence of a hydroxyl group, which may modulate the response depending on the microorganism. Compounds 7 and 8 displayed measurable MIC values against all tested microorganisms except E. faecalis, whereas compound 16 showed selective activity against S. sobrinus (MIC = 400 µg/mL). Compound 6 exhibited an MIC of 300 µg/mL against S. mutans. Molecular docking analysis corroborated the experimental findings, indicating that hydrogen bonding and hydrophobic interactions contribute to ligand–target binding. These results demonstrate that structural modifications influence the antibacterial activity of the methylenedioxy-lactone-lignan scaffold and underscore its potential for investigating structure–activity relationships.
This review examines the principles of green chemistry (GC) and its role as compliance strategies in support of global chemical “regulatory frameworks." The literature examined the policy documents and mapped the 12 principles of green chemistry into regulatory frameworks such as REACH, TSCA, CMP, K-REACH, and China’s MEE Order No. 12. It also evaluates decision-support tools comprising GreenScreen, QSAR, LCA, PMI, and SSbD. Comparative case studies of 3 M, which endured the PFAS phase-out; Pfizer and Merck, which are pharmaceutical-based companies ensuring PMI and catalysis; Nike, which adopted GreenScreen; and IKEA, which underwent LCA for product design, demonstrate that regulatory pressures have transformed the industry practice from end-of-pipe control to safer-by-design innovations. Thus, the review finds that compliance both constrains and stimulates technological changes: firms investing early in green chemistry prior to production gain market advantage, reduce long-term liability, and meet emerging policy demands for lifecycle accountability. The review identifies gaps in alternative assessments and toxicological effects of chemicals and lacks international harmonization in terms of regulations with proposed targeted policies. It also emphasizes proper funding to accelerate safe substitution and avoid regrettable replacements.
Energy storage and conversion is a subject of great and constant attentions because of industrialization increasing and the fossil resources use and their environmental impacts. Since many years, public policies are oriented towards sustainable development strategies and energy storage and conversion technologies are refocused to play an important role in these strategies. Therefore, low-cost, efficient and environmentally friendly electrochemical energy storage devices are widely developed. As an alternative to traditional batteries, sustainable batteries are emerging. Their particularity is defined by the natural abundance of electrode and electrolyte basic materials, their non-toxicity and their biodegradability ensuring a low environmental impact. Beyond ensuring durability, electrochemical performance optimizing strategies of batteries have recently been the subject of several studies. This ranges from material adaptation to the electrode/electrolyte interface engineering in order to better control degradation processes and the ion transport kinetics. This review provides an analysis of recent advances on sustainable batteries based on bio-materials and redox-active organic materials. Particular attention is paid to bio-based conductive gel electrolytes, sustainable electrode materials and interfacial engineering for ionic kinetics improvement during charging and discharging processes. Finally, some challenges of sustainable batteries are identified and orientations are proposed for future researches to make sustainable batteries more efficient while significantly reducing their environmental impact.
This investigation outlines the preparation of newly developed Ru(III), Cu(II), Ni(II), and VO(II) coordination compounds featuring a 2,2’-N,N’-homopiperazinyl-bridged bis(2-methylene-4,6-di-tert-butylphenol) framework. Structural elucidation of the synthesized compounds was achieved through comprehensive spectroscopic and analytical methods, such as infrared spectroscopy (FT-IR), elemental microanalysis, electronic absorption spectroscopy (UV–Vis), mass spectrometry, and thermogravimetric assessment (TGA). Analytical data verified effective metal–ligand binding, yielding robust coordination complexes with unique chemical and thermal characteristics. Biological evaluations, including antimicrobial and antioxidant assays, revealed that the synthesized complexes exhibited enhanced biological activity compared to the free ligand, demonstrating potent antibacterial and antifungal properties against various pathogenic strains. The antioxidant activity of the complexes was assessed using the DPPH radical scavenging assays, highlighting their potential as effective free-radical inhibitors. In addition, computational docking analyses were performed to clarify how the metallic compounds interact with biological receptors, offering understanding of their functional mechanisms. The results indicate that the prepared Ru(III), Cu(II), Ni(II), and VO(II) compounds exhibit notable bioactive characteristics, positioning them as viable options for therapeutic and medicinal uses.
The growing demand for sustainable materials in additive manufacturing has encouraged the development of natural fiber-reinforced polymer composites. In this study, Leucaena leucocephala stem microfibers were incorporated into an acrylonitrile butadiene styrene (ABS) matrix to fabricate bio-based composite filaments for fused deposition modeling (FDM) 3D printing. The extracted microfibers were surface-modified using vinyltrimethoxysilane (VTMS) to improve fiber–matrix interfacial adhesion. Composite filaments containing 5, 10, and 15 vol
The aim of this study was to examine ethanolic extracts of propolis (EEP) from five locations in Algeria in terms of their chemical composition, their antibacterial and antifungal activities, both in the free form and as inclusion complexes with β-cyclodextrin (β-CD), as well as their neuroprotective potential. Propolis samples were collected from five Algerian stations and extracted using ethanol. Total polyphenol and flavonoid contents of extracts were determined. The characterization of EEP samples was carried out using 1H NMR and LC–MS analytical methods. A series of β-CD complexes were prepared in solution. The EEP and the β-CD-EEP complexes were assessed for their antimicrobial activity against two Gram-positive bacteria, three Gram-negative bacteria and Candida albicans yeast. In addition, the potential neuroprotective activity was evaluated through the inhibition of the enzymes acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). The total polyphenol and flavonoids contents of EEPs from the different sources ranged from 25.6–89.5 mg/g to 27.8–134.8 mg/g, respectively. The findings of the EEPs chemical analysis suggested the presence of pinocembrin, pinobanksin, pinobanksin 3-acetate and chrysin. All EEP samples showed antibacterial activity against all strains tested, with notable activity against Staphylococcus aureus. Antifungal activity was observed against two Candida albicans strains. Complexation with β-CD did not generally have an impact upon existing antibiotic or antifungal activities but, in a few cases, it did facilitate their revelation. Two of the five EEP samples showed significant inhibitory effects on AChE and BchE. Overall, the results showed that propolis samples from north-western Algeria are rich in flavonoids and display diverse biological activities of significant importance to human health.
Prostate cancer is one of the most common cancers affecting males; drug resistance thus underscores the need for more effective therapies. Although TRIM24 has attracted increasing interest as a therapeutic target, few studies have investigated its inhibition using an integrated in silico approach. In the current research, molecular docking, molecular dynamics, 2D-QSAR modeling, and pharmacokinetic (ADMET) evaluations were combined to identify novel 1-(Indolin-1-yl) ethan-1-one derivatives as potential TRIM24 inhibitors. A 2D-QSAR model was constructed using multiple linear regression, demonstrating strong robustness (R² = 0.82, R²adj = 0.797) and reliable predictive performance, as confirmed by internal and external validation metrics (Q² = 0.77, R²test = 0.78).ADMET analysis confirmed the drug-likeness, favorable pharmacokinetic profile, and absence of predicted side effects for the new ligands. Docking results revealed that ligands P3 and P4 exhibited strong binding affinities toward TRIM24, with energies of − 12.04 kcal/mol and − 11.38 kcal/mol, respectively. Molecular dynamics simulations and MM-GBSA analysis, conducted over 100 ns using GROMACS, confirmed the stability of the P3–TRIM24 and P4–TRIM24 complexes. This study highlights the utility of integrated in silico methodologies in enabling the rational design of TRIM24-targeted agents for prostate cancer therapy.
Twenty-four composite soil samples were collected at depths of 0–20 cm and 20–40 cm using a soil auger from two vehicle technician villages in Ogun State, south Nigeria. Concentrations of heavy metals in the soil were determined using atomic absorption spectrophotometric (AAS). Industrial solvents, oil and grease were determined using standard United States Environmental Protection Agency methods while bacterial counts were determined by serial dilution and pour plate methods. The concentrations (mg/kg) of Pb, Cd, benzene, toluene, ethyl benzene, oil and grease from the two mechanic villages ranged from 7.48 to 91.56, 0.36–9.80, 0.15–4.30, 0.15–8.30, 0.15–5.40, and 13.40–189.10, respectively. Pb was predominantly concentrated at the 0–20 cm depth in highly oil-impacted spots within Abeokuta and Sagamu mechanic villages. Benzene, toluene, and oil and grease were concentrated at 20–40 cm depth in freshly contaminated waste oil spots in Abeokuta while the reverse was recorded at similar spots within Sagamu. All bacteria groups, except Azotobacter had counts > 1 × 105 CFU g−1 at all sampling points in Abeokuta whereas in Sagamu, sampling points polluted with fresh oil had bacterial isolates counts > 1 × 105 CFU g−1 at depths of 0–40 cm. This study establishes baseline data on selected soil pollutant levels and microbial communities in the study areas. The findings, therefore warrant regular monitoring of pollutant concentrations in the soils of both MVs.
The research lies in the use of the response surface methodology (RSM) via a central composite design to simultaneously model the influence of two critical parameters: calcination temperature and heating rate while providing practical implications for the construction materials industry. Thus, this study aims to investigate the simultaneous effect of heating rate and calcination temperature on the pozzolanic reactivity of metakaolin. For this, clay rich in kaolinite (62 wt
Electrochemical sensors have emerged as a groundbreaking technology for detecting a wide range of analytes more efficiently, offering distinct advantages over traditional analytical systems. These cost-effective, accurate systems, especially portable electrochemical sensors, exhibit rapid diagnostic potential that can be applied to frame different electrochemical-based sensors for biomedical applications. Electrochemical sensor development for many public health-related diseases may greatly impact early diagnosis, considering the shorter turnaround time to obtain results compared to conventional lab tests, where time-bound prognosis is essential, such as epidemics and pandemics. Introducing screen-printed electrochemical-based sensors for biomedical applications offers a significant advantage, requiring only small sample volumes and being minimally invasive. These electrochemical sensors, especially electro-immunosensors, can not only be used for early diagnosis but are also useful to monitor disease progression at various intervals. Numerous electrochemical-based immunosensors are being manufactured or under research for many biomedically important target analytes. This review highlights current trends in electro-immunosensor development for biomedically significant re-emerging infectious diseases that pose major public health concerns. Additionally, it provides an overview of intriguing electrode fabrication techniques and their underlying electrochemical principles. Also, we have delineated some of the crucial cancer biomarkers and the recent electrochemical-based immunosensor development, especially over the past eight years to date, that can serve as effective detection platforms.
Metals are widely used in various applications due to their superior properties. Polymer coatings and chemical inhibitors are the most common solutions for protecting metals from corrosion, although most synthetic inhibitors are environmentally harmful. In this study, tobacco leaf extract was employed as a green modifier for sodium montmorillonite (Na+-MMT) to produce a novel bio-based nanofiller (T-MMT), which was incorporated into an epoxy coating (EP) for corrosion protection of mild steel in saline environments. X-ray diffraction (XRD) analysis confirmed successful intercalation of tobacco compounds into clay galleries (d-spacing: 10.23 → 16.47 Å), while field emission scanning electron microscope (FE-SEM) revealed partial exfoliation of clay platelets. Electrochemical measurements demonstrated that corrosion resistance improved progressively with increasing T-MMT content. The EP/3
Lantana horrida Kunth belongs to the family Verbenaceae and is extensively distributed around the tropical and subtropical zones, where it is used in traditional medicine. The present study deals with the phytochemical profile and antioxidant and antimicrobial activities of the essential oil and the methanol extract of L. horrida aerial parts from Cairo, Egypt. Hydrodistilled essential oil, which constituted 0.08
Rapid e-waste growth enables sustainable recovery of manganese from waste batteries to synthesise environmentally benign Manganese Oxide (MnO) nanostructured semiconductor materials. Following extraction and dissolution of the soldering sites from waste batteries (WBs) in diluted HNO3, metastannic acid is produced and then converted to Manganese Oxide nanoparticles (MnO NPs). Characterisation methods, UV-Vis spectroscopy, Fourier Transform Infrared (FTIR) spectroscopy, X-ray diffraction, and Scanning Electron Microscopy, are used to verify the shape and makeup of nanoparticles. In wastewater treatment, the produced MnO NPs (24.7 nm) exhibit outstanding photocatalytic degradation of anionic (Congo red, CoR) and cationic (methylene blue, MB) dyes. When exposed to natural sunlight, the as-synthesised MnO may degrade the mixed dyes (MB + CoR) at rate constants of 0.0176 and 0.1568 min − 1 for MB and CoR, respectively. The benefits of MnO NPs’ positive zeta potential and reduced particle size are that they adsorb anionic dyes more readily than cationic ones, thereby facilitating faster CoR breakdown. DFT calculations further corroborate this. The MnO NPs showed antibacterial activity against both Gram-positive bacterium Streptococcus pneumoniae (11.5 ± 0.2 mm) and Gram-negative bacterium Salmonella typhi (12.7 ± 0.4 mm), and against the fungal strain Aspergillus niger (11.8 ± 0.3 mm). The sustainable application of MnO as a photocatalyst accelerates pollutant degradation, enables waste-to-resource conversion, and promotes environmentally responsible material consumption.
The present study reports a comprehensive investigation of the chemical composition, biological activities, and in silico properties of essential oil obtained from Cinnamomum cassia leaves collected in Dak Lak Province, Vietnam. The essential oil was extracted by hydrodistillation and characterized using gas chromatography-mass spectrometry (GC–MS). A total of 17 constituents were detected, accounting for 100
Daucus carota L. (Apiaceae) is a versatile species valued for its seeds as a concentrated source of specialized metabolites; however, the chemical potential of wild populations remains underexplored. This study characterizes the physicochemical, bioactive, and antimicrobial properties of wild carrot seed oil obtained by three extraction methods: hexane-based Soxhlet (SH), hexane maceration (MH), and ethanolic maceration (ME). The fatty acid profile was dominated by petroselinic acid (C18:1Δ6c), ranging from 80.27
The existing water scarcity crisis and the digital transformation in chemistry present both unprecedented opportunities and formidable challenges for the discovery of desalination materials. This review critically examines the digital chemistry revolution as applied to coordination framework-based desalination technologies, namely metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and related porous architectures, across four interconnected domains, viz., high-throughput computational screening, generative artificial intelligence, multi-scale modeling, and digital twins. The article argues that while computational throughput has increased by orders of magnitude, the field confronts a growing validation crisis for the asymmetry between exponentially expanding in silico predictions and the linear, labour-intensive pace of experimental confirmation. By critically dissecting methodological assumptions, quantifying persistent gaps (aqueous force-field accuracy, synthetic accessibility of artificial intelligence (AI)-generated structures, crystallizability prediction, and the absence of standardized experimental benchmarks), and evaluating the epistemological shift from target evaluation to machine-guided discovery, a roadmap for rebalancing prediction and validation has been proposed. The digital chemistry revolution cannot merely accelerate existing workflows; it must fundamentally reconfigure the relationship between computation and experiment. Based on the study, it is concluded that a coordinated infrastructure agenda, comprising open aqueous stability databases, adversarial benchmarking protocols, and integrated autonomous discovery platforms, is an essential prerequisite for translating digital promise into desalination technology.
To isolate and characterize antidiabetic constituents from the ethanol leaf extract of B. acanthophora through bioactivity-guided fractionation, and to comprehensively evaluate their molecular mechanisms using computational, laboratory, and animal studies, with particular focus on a novel phenolic glycoside, Acanthophorin A. Fresh leaves collected from Western Ghats were subjected to ethanol extraction followed by systematic phytochemical screening using chromatographic techniques for compound isolation. Acanthophorin A was structurally characterized using spectroscopic methods. Molecular docking studies were performed against human pancreatic alpha-amylase. Laboratory enzyme inhibition assays evaluated alpha-amylase and alpha-glucosidase activities, while antidiabetic efficacy was assessed in streptozotocin-induced diabetic rats over 21 days, monitoring blood glucose, lipid profile, body weight, and glycated hemoglobin levels. Phytochemical analysis identified nine bioactive compounds, including the novel phenolic glycoside Acanthophorin A (molecular formula C₂₁H₂₃O₁₀, molecular weight 435.39 g/mol). Molecular docking revealed strong binding affinity of Acanthophorin A to alpha-amylase (-8.6 kcal/mol). Laboratory studies demonstrated significant enzyme inhibition with half-maximal inhibitory concentration values of 142.5 µg/mL for alpha-amylase and 98.7 µg/mL for alpha-glucosidase. Animal evaluation showed that Acanthophorin A (100 mg/kg) reduced blood glucose levels by 41.9
