Bis-benzimidazole-triazole hybrids 4a and 4b were synthesized via click reaction as di-triazole moieties for advanced biological research targeting anti-Cryptosporidium agents. The structures of the synthesized compounds were confirmed by FT-IR, 1H-NMR, 13C-NMR, and HRMS. To enhance solubility and biocompatibility, the compounds were encapsulated in chitosan nanocarriers (N-4a and N-4b), with physicochemical properties confirmed via FT-IR, zeta potential, and TEM analysis. Molecular docking studies, Lipinski's rule compliance, and Swiss ADME filtering were performed for drug-likeness assessment. Biological evaluation revealed significant anti-Cryptosporidium activity, with N-4a demonstrating superior efficacy, including notable improvements in liver and kidney function markers, remarkable suppression of pro-inflammatory cytokines TNF-alpha, IL-6, and IFN gamma, and histopathological confirmation of reduced parasitic burden and inflammatory infiltrate. These findings establish triazole-benzimidazole hybrid nanoformulations as promising anti-parasitic and hepatonephroprotective agents, representing an effective approach for cryptosporidiosis treatment with favorable biocompatibility and efficacy profiles.

Abstract Stringent environmental regulations drive the quest for green corrosion inhibitors (greenish), with ionic liquids being prime candidates due to their high stability and low volatility and non-flammability. The present work investigates the synthesis, characterization, and corrosion inhibition performance of green ionic liquids based (ILs) on imidazole. The newly synthesized 1-acetyl-3-benzoyl-1H-imidazol-3-ium derivatives (ACIM), were successfully characterized. Their structures were validated using Fourier transform infrared spectroscopy (FT-IR), 1H nuclear magnetic resonance ( 1 H NMR), Carbon-13 ( 13 C NMR) and Mass spectrometry (MS). Their corrosion inhibition performance in 8 M H3PO4 was evaluated using Galvanostatic polarization and weight loss methods. We measured the limiting current value and the mass transfer rate which revealing excellent protection efficiency for ACIM-OMe (81.08% at 20.58 × 10⁻⁵ M, 298 K). Thermodynamic parameters confirmed spontaneous adsorption, evidenced by negative ΔG ads values (− 29.77 to − 38.26 kJ mol⁻¹). Based on the typical energy range of − 20 to − 40 kJ mol⁻¹, the mechanism is interpreted as mixed, involving both physical (electrostatic) and chemical (coordinate bonding) interactions. This aligns with the El-Awady’s adsorption isotherm model. Scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and X-ray photoelectron spectroscopy (XPS) were employed. These techniques were used to analyze and visualize the modifications of the CSs’ surface following ACIM adsorption. Atomic absorption spectroscopy (AAS) confirmed the inhibitor’s effectiveness, showing a 77.17% efficiency for ACIM-OMe based on reduced Fe2+ ion concentration in solution. Antibacterial testing revealed that only ACIM-H showed measurable antibacterial activity against Salmonella (positive inhibition zone), though it was less potent than the Kanamycin standard. Additionally, the substituent groups of ACIM derivatives can impact the inhibitors’ coordination ability and binding potential in the corrosion process. The influence of these substituent groups on the inhibition efficiency was quantitatively rationalized and correlated using Hammett (σ) and Taft dual parameter (σ*), respectively. Hammett analysis of the meta/para-substituted derivatives confirmed that inhibition efficiency increases with electron-donating ability, evidenced by a negative reaction constant (ρ = − 0.313). Complementing the experimental work, theoretical studies using molecular dynamics (MD) and detailed density functional theory (DFT) successfully modeled the adsorption and surface interactions of ACIM on CS. Finally, theoretical insights align with the experimental findings.

Abstract Ecological concerns, stringent environmental laws, and the ongoing need for innovation motivated this investigation into improved metal-finishing techniques. Proper polishing methods can improve qualities such as corrosion and wear resistance by drastically reducing surface roughness and the coefficient of friction. However, traditional polishing methods have certain limitations that cause them to consume the metal. In this study, we introduced a newly aromatic pyridinium salt based isoniazid hybrid compounds (APyHC) as eco-friendly synthesized ionic liquids (ILs) to diminish the electrochemical dissolution rates (Electropolishing EP) of carbon steels (CSs) improving surface protection and demonstrate inhibition efficiencies (%IE) mostly 80% at relatively low concentration 5.93 × 10− 5 M in 8M H3PO4, offering a sustainable alternative to harmful inhibitors. To comprehensively evaluate the inhibitor’s performance, we employed Galvanostatic mass-transfer analysis over a temperature range of 293–308 K. This test revealed a significant improvement in surface finish. The kinetic and thermodynamic coefficient values were calculated. The results show that increasing APyHC concentration enhanced inhibition efficiency, whereas rising temperature reduced it, confirming a temperature-sensitive process. Adsorption followed a mixed physicochemical mechanism obeying the El-Awady model (R² = 0.99 at 298 K). Thermodynamic parameters confirmed endothermic, spontaneous adsorption, with E a below 80 kJ/mol, positive ΔH°, and ΔG° ranging from − 37.40 to -39.77 kJ/mol. The surface characteristics of CSs, as measured by composition (EDX, XPS), morphology (SEM), and topography (AFM), confirmed the presence of surface shielding. In line with experimental techniques, theoretical insights, such as DFT calculations and quantum-based Monte Carlo simulations (MC), were integrated with experiments to clarify reactivity, adsorption mechanisms at the atomistic scale, deepening understanding of inhibition and supporting a sustainable strategy for designing green ionic-liquid-based protection systems. Additionally, docking simulations examined APyHC’s biological affinity for the sulfate-reducing bacteria (SRB) protein, evaluating its potential as a dual-purpose inhibitor of CSs dissolution in harsh media.

Currently, the development of effective and safe antidiabetic drugs remains a major challenge in diabetes management. This study reports the design and synthesis of new quinoline-based hybrids, featuring an oxymethylene-linked 1,2,3-triazole core and integrated 1,2,4-triazole pharmacophores, alongside their chitosan-encapsulated derivatives, as prospective multitarget antidiabetic agents. The synthesized compounds were evaluated for their in vitro inhibitory activity against α-amylase and α-glucosidase, as well as for glucose uptake stimulation and their antioxidant potential through NO and DPPH radical scavenging assays. Notably, CNPs 5* and 6* demonstrated significant α-amylase and α-glucosidase inhibitory potencies, surpassing that of the standard drug acarbose. Compound 6* (IC50 = 0.17 µM) exhibited the most potent α-amylase inhibition compared to acarbose (IC50 = 25.08 µM), alongside demonstrating significant NO radical scavenging activity with a potency ∼1.78-fold greater than ascorbic acid. Furthermore, it stimulated glucose uptake at a level ∼1.65-fold higher than Berberine. CNPs 5* (IC50 = 58.21 µM) was identified as the most potent α-glucosidase inhibitor, surpassing acarbose (IC50 = 68.91 µM). To elucidate the electronic properties and stability of the new hybrids, DFT calculations were performed. Subsequently, molecular docking studies were conducted to corroborate the in vitro findings and explore the binding interactions within the active sites of the target enzymes. Finally, ADME profiles of the new hybrids suggest their promising drug-like properties and support further investigation as potential antidiabetic leads.

The design of a new 1,2,3-/1,2,4-triazole hybrid namely, 4-((1-(1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzaldehyde (4) via Click reaction as a promising antimicrobial material was synthesized. The structure of the synthesized compound was confirmed by different spectral analyses FT-IR, NMR spectra, as well as elemental analysis. Moreover, DFT study was performed to analyze the kinetic and thermodynamic stability of 4. This compound was prepared in nano scale via two different carriers, chitosan and liposomes, with enhanced solubility and adherence. Their sizes were measured using transmission electron microscope (TEM). Also, the respective zeta potential values are +35.2 and +40.7 mV. Chitosan-loaded compound 4 showed a potent antibacterial effect against the tested pathogens. Escherichia coli growth which was completely inhibited after 12 hr of incubation. For liposome-loaded compound 4, the inhibition time was 16 hr. It is revealed that chitosan nanocarrier is more efficient and safer upon testing on VERO cells.

This study evaluates the antimicrobial properties of Juniperus phoenicea L. against multidrug-resistant microbes, highlighting potential synergistic effects of combining the J. phoenicea L. newly synthesized nanoparticles with conventional antibiotics and anticancer agents. Juniperus phoenicea L. ethanolic and ethyl acetate extracts were prepared. Antibacterial activity against a panel of multidrug-resistant microbes showed the ethanolic extract as superior to the ethyl acetate extract, with Acinetobacter baumannii being the most susceptible organism (minimum inhibitory MIC = 12.5 µg/mL). Phytochemical profiling of the ethanolic extract revealed predominant components, namely: Apigenin-7-glucoside, α-pinene, and Cedrol. Network pharmacology-based analysis suggested the potent effect of these compounds as anticancer and antibacterial agents. J. phoenicea L. nanoparticles were synthesized by a combined hot-melt dispersion and homogenization approach. Characterization yielded a zeta vesicle size of 98.6 nm, PDI 0.23, zeta potential + 48.5 mV, EE

The escalating release of organic pollutants and hardness-causing ions into aquatic environments necessitates advanced and sustainable purification technologies. In this work, an eco-engineered Fe-MOF was synthesized via a solvothermal route using 3,3′,4,4′-biphenyltetracarboxylic acid (H4BPTC) as a tetra carboxylate ligand and ferric nitrate as the metal precursor. The H4BPTC ligand, with its extended conjugation and four coordination sites, fostered the development of a robust and highly porous crystalline framework exhibiting exceptional chemical and thermal stability features. Structural elucidation through FTIR, XRD, SEM, TEM, EDX, XPS, TGA, and BET confirmed well-defined morphology, high surface area, and a positive surface charge favorable for electrostatic interactions with anionic pollutants. Batch adsorption studies revealed remarkable removal of dyes and hardness ions. Additionally, adsorption modeling and thermodynamic studies were performed to further understand the adsorption mechanism and interaction behavior. Water-softening efficiency, evaluated by the EDTA titrimetric method using Eriochrome Black T as an indicator, confirmed the effective elimination of Ca2+ and Mg2+ ions. Furthermore, antibacterial tests recorded a 92

The comorbidity between Alzheimer's disease (AD) and diabetes mellitus (DM) drives the need for multi-target therapeutic agents. Herein, new 1,2,3-triazole-bridged quinoline-isatin hybrids were synthesized via Cu(I)-catalyzed azide-alkyne cycloaddition, encapsulated into chitosan-based nanoformulations and evaluated in both free and nanoformulated forms to assess, for the first time in this class of hybrids, the effect of nano-encapsulation on dual-pathway inhibition. The hybrids exhibited notable in vitro inhibitory activity against AD-related enzymes (AChE, MAO-B and CEase) and DM-related enzyme (alpha-amylase, sucrase and maltase). Notably, nano-encapsulation consistently enhanced potency compared to the free hybrids. Nanoformulation 5* inhibited MAO-B similar to 2.6-fold more potently than rasagiline, while nanoformulation 6* outperformed acarbose against alpha-amylase (IC50 = 4.98 vs. 5.87 & micro;M). High encapsulation efficiencies (>93%) and favorable pH-dependent release profiles further support the suitability of these chitosan nanoformulations, which consistently enhanced biological potency compared to their free counterparts. Enzyme kinetics revealed competitive inhibition of AChE by the free hybrid 5 and mixed-type inhibition of alpha-amylase by hybrid 6. Molecular docking, DFT calculations and in silico ADME profiling confirmed favorable binding interactions, electronic stability and drug-like properties. These findings establish the triazole-linked quinoline-isatin scaffold as a promising multifunctional pharmacophore and highlight chitosan nano-encapsulation as an effective strategy against the interconnected pathologies of neurodegeneration and metabolic disorders.

A nano-composite-1 (NC-1) was created from bis-indole derivative (compound 1) using chitosan biopolymer to improve the crosslinking properties. NC-1 effectively removed some industrial pollutants such as Tropaeolin dyes; Tropaeolin OO (TOO), Tropaeolin OOO (TOOO) and Cr(VI) from water. Optimum batch conditions for the three pollutants were determined to be 1, 2 and 1 for pH values, NC-1 dose of 0.07, 0.08 and 0.1 g, initial pollutant concentration of 30, 25 and 45 ppm at contact time of 120, 140 and 140 min at room temperature for TOO, TOOO and Cr(VI) adsorption, respectively. Kinetic studies indicated that adsorption process followed the pseudo-second order model. The most fitted model in isotherm data is Langmiur with adsorption capacities of 88.49, 147.05, and 87.7 mg/g for TOO, TOOO, and Cr(VI), respectively. The adsorption processes were determined to be spontaneous and exothermic as confirmed through thermodynamic studies. NC-1 maintained around 80-85% of its capacity after five regeneration cycles. Furthermore, NC-1 was investigated to show the inhibition of bacterial growth in sewage water by 93.9% using 0.2 of its dosage. Statistical analyses, including regression analysis and ANOVA alongside computational studies reinforced the findings. Molecular dynamic simulations revealed stable hydrogen-bonded networks in chitosan at 300 K. Adsorption locator analysis indicates that the compounds TOO and TOOO interact favorably with NC-1 surface with TOO showing stronger adsorption (-3251.03 to -3240.86 kJ/mol). The study suggests that NC-1 forms a stable surface suitable for pollutant adsorption and potential applications.

In this study, a newly nano-formulated quinoline-based ionic liquid (NILq) was successfully synthesized and characterized. NILq was incorporated into a Ni-Al layered double hydroxide (LDH) matrix to fabricate a superhydrophobic coating, LDH-NILq-SA, on carbon steel via one-step electrodeposition to increase its corrosion resistance in marine and industrial infrastructure applications. The synthesized ionic liquid was characterized by FTIR, 1H NMR, 13C NMR and HRMS spectroscopy. The NILq exhibited a spherical morphology observed by TEM and a highly positive surface charge of +27.8 mV from zeta potential measurements, indicating excellent colloidal stability. The incorporation of NILq modulated the LDH growth behavior, generating a hierarchical nano-architecture capable of stabilizing the Cassie-Baxter wetting state and enhancing long-term interfacial durability. The optimized LDH-NILq-SA coating demonstrated exceptional superhydrophobicity with a sliding angle and water contact angle of 0.5°, 166.5° respectively. Surface investigation by SEM and AFM revealed a well-developed layered structure characteristic of layered double hydroxides with optimized surface roughness (R a = 369.9 nm). The coating exhibited prominent chemical stability, maintaining superhydrophobicity over pH range (1-13), and remarkable mechanical durability, withstanding 1050 mm of abrasion under 5 kPa load. The optimized coating exhibited exceptional thermal stability, maintaining superhydrophobicity up to 200 °C with full regenerability after thermal degradation. Electrochemical measurements performed in 0.5 M NaCl solution demonstrated that the 30 ppm LDH-NILq-SA coating achieved a protection efficiency of 99.5%, significantly outperforming the NILq-free LDH-SA coating. This work presents an effective strategy for fabricating durable, high-performance superhydrophobic coatings with promising applications in corrosion protection for marine and industrial infrastructure.

This study reports the synthesis of triazole-rhodanine hybrid compounds (4a-c) via copper-catalyzed click chemistry as multi-target anticancer agents for non-small-cell lung cancer (NSCLC), achieving yields of 78-92%. Comprehensive structural characterization was accomplished through spectroscopic analysis (FT-IR,1H NMR,1(3)C NMR, elemental analysis, and HRMS). The synthesized derivatives demonstrated significant anticancer activity with IC50 values ranging from 47.71-70.10 mu M against A549 cells and selectivity indices (SI) of 1.28-3.56. Molecular docking simulations revealed strong binding affinities (Delta G = -8.41 to -10.42 kcal/mol) against critical oncogenic targets: nuclear factor kappa B (NF-kappa B), Cyclin D1, phosphorylated AMP-activated protein kinase (p-AMPK), and vascular endothelial growth factor 1 (VEGF1), establishing a multi-target therapeutic mechanism. Chitosan-based nanoformulations substantially enhanced therapeutic efficacy by 2.5-4.2-fold, with nanoparticles (size: 59.2-85.2 nm, PDI: 0.807-1.00) achieving IC50 values of 37.58-46.02 mu M. The N-4b nanoformulation exhibited the highest therapeutic potential (IC50 = 37.58 mu M) with excellent drug-likeness properties and superior selectivity (SI = 4.32). This integrated synthetic and computational approach provides a novel framework for developing multi-target triazole-rhodanine hybrids as promising NSCLC therapeutics.

The journal retracts the article titled, "Elastic Nanofibrous Membranes for Medical and Personal Protection Applications: Manufacturing, Anti-COVID-19, and Anti-Colistin Resistant Bacteria Evaluation" [...].

The electrospinning nanofibrous filters have attracted much attention owing to their distinctive physicochemical properties. This work focused on designing a novel, straightforward prototype model and fabricating eco-friendly electrospun nanofiber filters as promising air filtration. The synthesized electrospun nanofiber is composed of cellulose acetate (CA) and thermoplastic polyurethane (TPU), which was enhanced by TiO2 nanoparticles to improve the capturing of low, medium, and high molecular weight PAHs. The fabricated CA:TPU/TiO2 and their derivatives were analyzed using FT-IR, XRD, TEM, SEM, TGA, and mechanical characteristics. Different concentrations of TiO2 (2 %, 4 %, 6 %, 8 %) were evaluated. The determinations of PAHs were achieved using gas chromatography-mass spectrometry (GC-MS) with a TG-5MS column. The newly designed prototype has two air pathways with identical specifications; therefore, it could simultaneously evaluate the efficiency of two filters. In Motobas dumpsite (agricultural sources), the results indicated that the highest efficiency of electrospun nanofiber filters was CA:TPU/TiO2 6 %, captured 3041 mu g/m(3) of total PAHs, and also in the incinerator stack (industrial sources) was CA:TPU/TiO2 6 % captured 9401 mu g/m(3) of total PAHs. The concentrations of low molecular weight PAHs were greater than the high molecular weight in all sites, and the electrospun CA:TPU/TiO2 was the most effective catalyst for air purification.

A series of new naphthalene derived asymmetric benzoates incorporating chalcone unit NPCH-(2-16) have been synthesized and investigated for their self-assembling behaviour. The naphthalene end of molecules linked to decyloxy long chain whereas the other end possess systematically substituted chalcone unit connected through ester and imine linking mesogenic units. New molecules have been found to exhibit smectogenic behaviour investigated by POM (polarising optical microscopy) and DSC (differential scaling calorimetry) investigations. Early members (C1 and C7) showed enantiotropic smectic-A (SmA) behaviour, whereas molecules with C8 and C10 showed enantiotropic SmA along with monotropic smectic-C (SmC) also during cooling scans. All afterwards molecules (C12-C16) with longer alkyl chains tend to exhibit enantiotropic SmC mesophase. For one of the representative compounds, the presence of mesophase was confirmed by VT-XRD (variable temperature X-raycrystallography) analysis. Additionally, the density functional theory (DFT) method has been applied to provide an in-depth analysis of the relationship between the computed structural (length, aspect ratio) and electronic (dipole moment, polarizability) variables and the mesomorphic behaviour of investigated compounds.

Nano technology possesses a role in the enhancement of anti-inflammatory and anti-Alzheimer activities of the synthesized triazole/thiadiazole hybrids 3a-c. Selective propargylation of 5-amino-1,3,4-thiadiazole-2-thiol with propargyl bromide and triethyl amine followed by Click reaction with different azides to afford 1,2,3-triazole/thiadiazole hybrids 3a-c. The structure of the synthesized compounds was confirmed using different spectroscopic analysis such as FT-IR, 1H NMR,13C NMR and elemental analysis. Moreover, the synthesized compounds were prepared in nano scale via chitosan to enhance their solubility and compatibility, and their size was evaluated via transmission electron microscope (TEM). The formulated nanoparticles are found to be relatively stable with higher positive zeta potential 22.5-29.5 mV and particle size 29-80 nm. The studied compounds were further subjected to molecular docking in the active site of four particular proteins AChE, BuChE, LOX-5 and COX-2.The synthesized compounds and their nanoformulations were tested as anti-inflammatory and anti-Alzheimer as acetylcholinesterase inhibitors. The result revealed that nanoformulations N-(3a-c) exhibited superior inhibitory activity compared to their synthesized counterparts 3a-c, demonstrating enhanced potency against AChE, BuChE, NO formation, iNOS, LOX-5, and RBC lysis. N-3a showed the strongest iNOS inhibition, while N-3b was the most effective BuChE inhibitor. Notably, all nanoformulations matched the reference drug in LOX-5 inhibition and outperformed diclofenac K in protecting against RBC lysis. These results highlight the potential of these hybrids as anti-inflammatory and anti-Alzheimer agents.

The discharge of organic pollutants has become a significant environmental concern, posing serious threats to aquatic ecosystems. In this study, an iron-based metal–organic framework (Fe-MOF) was synthesized using ferric nitrate and 1,2,4-benzenetricarboxylic acid (BTC) through a solvothermal method and evaluated for its dual functionality in dye removal and antibacterial activity. Unlike the commonly used 1,3,5-BTC, the 1,2,4-BTC linker positions two carboxylic groups adjacent to each other, which enables intramolecular hydrogen bonding and alters the coordination geometry, thereby enhancing framework stability and providing interaction sites for pollutant binding. The morphology and surface characterizations of the Fe-MOF were confirmed by FTIR, XRD, SEM, TEM, EDX, XPS, vibrating sample magnetometer, Raman spectroscopy, and zeta-potential analysis, confirming its successful formation and surface charge. The Brunauer-Emmett-Teller analysis showed that the surface area of Fe-based MOFs was 157 m 2 /g, confirming the presence of mesopores and facilitating dye diffusion to the active sites. The batch adsorption experiments showed high efficiency in removing tropaeolin OO and sunset yellow dyes with maximum removal efficiencies of 89% and 96%, respectively. According to isothermal modeling, kinetic studies, and thermodynamic analysis, the adsorption process favored multilayer adsorption behavior and spontaneous dye removal. Statistical analysis, including regression modeling and one-way analysis of variance, revealed the significant influence of operational parameters, such as pH, temperature, and adsorbent dose. Fe-MOF presented antibacterial activity, achieving a 96.47% reduction in colony-forming units. Regeneration studies confirmed the reusability of the Fe-MOF, preserving over 92% of its efficiency after two cycles.

Novel phenoxy acetamide derivatives based on a thymol moiety were synthesized for target parasitological investigation. The newly synthesized compounds, 5a, 5b, 7a, 7b, and 9, were synthesized as phenoxy acetamide derivatives containing a phthalimide or naphthalimide ring through a condensation reaction with various acid anhydrides. Their structures were confirmed based on spectral data derived through Fourier-transform infrared, proton and carbon-13 nuclear magnetic resonance, and elemental analyses. The parasitological, biochemical, and immunological activities of the compounds were measured. The screened compounds were subjected to molecular docking in the active site of CpCDPK1, in addition to analyses based on Lipinski’s rule and SwissADME. The results showed that compounds 5a, 5b, and 7b demonstrated promising antiparasitic activity, characterized by high gastrointestinal absorption and favorable drug-likeness profiles. Furthermore, 5a and 7b exhibited higher binding affinities than that of the reference drug. In practical assessments, compound 7b exhibited the highest percentage reduction in oocyst counts (67%). Density functional theory calculations were performed to assess the thermodynamic stability, molecular geometry, frontier molecular orbital energy gaps, and molecular electrostatic potentials of compounds 5a, 5b, 7a, 7b, and 9.

Facile synthesis of photochromic spiroindolium iodide derivatives 3a, 3b and 5 via nucleophilic substitution reaction of 1,2,3,3-tetramethyl-3H-indolium iodide with different o-hydroxy benzaldehyde or naphthaldehyde derivatives. The structure of the synthesized compounds was confirmed by different spectral analyses such as FTIR,1H NMR, 13C NMR spectra and elemental analysis. The photochromic properties of synthesized compounds were measured via UV-vis photophysical measurements. The photochromism was investigated using UV- spectrophotometer before and after exposure to direct sunlight. Overall, compounds 3a, 3b and 5 shows a new peak at range 500-600 nm in visible region to confirm that the energy absorbed was sufficient to change them to their open structure forms. Then, we present density functional theory (DFT) calculations on the synthesized photochromic compounds 3a, 3b and 5 and their isomeric open forms, aiming to explore their potential thermodynamic stability, molecular geometry, frontier molecular orbitals energy gap investigation as well as their molecular electrostatic potential mapping. By analyzing the influence of UV-vis energy on molecular interactions and electronic transitions, we aim to elucidate the relationship between molecular structure and photochromic behavior.