Histone deacetylase 2 (HDAC2) is a promising epigenetic target for cancer therapy; however, the clinical utility of Vorinostat (SAHA) is limited by poor selectivity, toxicity, and inadequate blood–brain barrier (BBB) permeability. A structure–activity relationship (SAR)-guided strategy was employed to identify novel coumarin-based HDAC2 inhibitors. A total of 2555 PubChem coumarin derivatives were filtered using Lipinski's criteria, yielding 1879 drug-like molecules for docking against HDAC2 (PDB ID: 7ZZT). Seventeen lead compounds guided the design of 46 novel derivatives. Docking identified compounds with binding affinities of −7.0 to −9.3 kcal/mol, exceeding SAHA (−7.3 kcal/mol). SAR analysis highlighted the coumarin scaffold, an additional aromatic ring, a 3–6 atom linker, a furan bridge, and terminal hydroxyl or methoxy groups as key structural features. Compound C5 exhibited high functional similarity with SAHA (R 2 = 0.898), favorable BBB permeability, superior predicted HDAC2 inhibition (IC 50 = 0.560 µM vs. 1.116 µM), enhanced predicted antiproliferative activity against MCF7, MDA-MB-231, HL-60, and U87MG cell lines, and stable binding confirmed by steered and 100 ns molecular dynamics simulations, identifying Asp104 as a key stabilizing residue.
Herein, novel heterocyclic thiosemicarbazone compounds (Hb 1 , Hb 2 , Hb 3 ) containing pyrimidine, imidazole, pyridine, and phenyl rings were synthesized via the condensation method as potential therapeutic agents for the treatment of non-small cell lung cancer. The structure of novel heterocyclic compounds was elucidated by using some spectroscopic techniques (organic elemental analysis, fourier transform infrared spectroscopy, proton/carbon nuclear magnetic resonance spectroscopy, scanning electron microscopy and energy dispersive X-ray image, and molar conductance measurement). The antiproliferative activity of novel heterocyclic thiosemicarbazone compounds using CVDK-8 cell viability assay. The viability assay was examined against A549 human non-small cell lung cancer cell line. All heterocyclic thiosemicarbazone compounds exhibited varying degrees of dose-dependent cytotoxic activity against A549 NSCLC cells. The results showed that the pyridine-based heterocyclic compound (Hb 3 ) was the most potent antiproliferative agent, demonstrating a dose-dependent reduction in cell viability at concentrations of 50 µg/mL and higher.
A square-planar copper(II) complex, denoted as [Cu(L)(HNA)]·DMF, was synthesized using the ligands (E)-(5-chloro-2-(((2-hydroxynaphthalen-1-yl)methylene)amino)phenyl)(phenyl)methanone and 2-hydroxy-1-naphthaldehyde. This complex was characterized by FT-IR and UV–Vis spectroscopy, as well as single-crystal X-ray diffraction. It crystallizes in a triclinic system with the space group. The geometric structure, vibrational frequencies, and electronic properties of the complex were calculated using density functional theory (DFT). For the non-metal atoms (C, H, N, O, Cl), the 6-31G + (d) basis set was applied, while for the Cu atom, the effective core potential (SDD) basis set was employed. Time-dependent density functional theory (TD-DFT) calculations were performed to study the nature of the UV–Vis transitions. A fragment-resolved hole–electron analysis was further employed to quantitatively characterize the charge-transfer excitations and distinguish between local and ligand-to-ligand charge-transfer transitions. In general, the theoretical results showed good agreement with the experimental data.
This study aimed to explore the therapeutic potential of new chalcone derivatives for non-small cell lung cancer (NSCLC) in depth via multiple methods, including design, synthesis, in silico, and in vitro studies. Three chalcone derivatives, (2E)-1-(3,4-dichlorophenyl)-3-(thiophen-2-yl)prop-2-en-1-one,(2E)-1-(3,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one, and (2E)-1-(23,4-trichlorophenyl)-3-(24,5-trimethoxyphenyl)prop-2-en-1-one, were synthesized via Claisen-Schmidt condensation and characterized via Fourier transform infrared (FT-IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and thermal analysis. Molecular docking studies were subsequently carried out against the vascular endothelial growth factor receptor 2 (VEGFR2) kinase domain (PDB ID: 4ASD), which has favorable docking scores: the ligand with the best docking score of −8.6 kcal/mol was (2E)-1-(23,4-trichlorophenyl)-3-(24,5-trimethoxyphenyl)prop-2-en-1-one. Molecular dynamics simulation of this complex (4ASD-(2E)-1-(23,4-trichlorophenyl)-3-(24,5-trimethoxyphenyl)prop-2-en-1-one) revealed that it remained stable for a period of 200 ns. Qualitative structure–activity relationship (SAR) investigation discovered that donor–acceptor substitution configurations in -(2E)-1-(23,4-trichlorophenyl)-3-(24,5-trimethoxyphenyl)prop-2-en-1-one) boost the biological activities, which is validated by kinase inhibitor prediction based on PASS prediction. The MTT assay revealed that (2E)-1-(23,4-trichlorophenyl)-3-(24,5-trimethoxyphenyl)prop-2-en-1-one selectively induced toxicity in the A549 lung cancer cell line (IC 50 = 29.03 µg/ml) compared with normal fibroblasts (IC 50 = 67.54 µg/ml). Flow cytometry-based apoptosis and cell cycle studies confirmed its ability to induce apoptosis (29.6%) and cell cycle arrest at the sub-G1 phase. These promising results from computational and experimental studies underscore the potential of chalcone derivative (2E)-1-(23,4-trichlorophenyl)-3-(24,5-trimethoxyphenyl)prop-2-en-1-one to serve as an excellent therapeutic agent in Non-Small Lung Cancer Cells (NSCLC) therapy.
A new series of thiazole-based carbamate hybrids was synthesized to develop improved antibacterial and antifungal agents. The compounds were prepared by reacting aminothiazole with various chloroformates, followed by hydrolysis to obtain carbamate acids, which were then coupled with functionalized amines. Each derivative was characterized using spectroscopic techniques. The antibacterial properties of the synthesized hybrids (5a-5g, 6a-6g, and 7a-7g) were evaluated against S. aureus , S. pyogenes , P. aeruginosa , E. coli , C. albicans , and A. niger. by means of the broth dilution technique. Compounds 5d, 6d, 7d, 5e, and 7g showed high antibacterial activities with an MIC of 62.5 μg/mL against P. aeruginosa and E. coli . Compounds 5a, 5g, 6a, 6f, 6g, and 7d exhibited antifungal activity comparable to the standard drug griseofulvin, with MIC values of 250 μg/mL against C. albicans. Computational studies supported the experimental results. Docking analysis against DNA gyrase identified compounds 5a, 5g, and 6f as promising inhibitors, with docking scores between −6.6 and −7.6 kcal/mol. The stable protein-ligand interactions were determined through molecular dynamics simulations over 100 ns. Overall, several derivatives emerged as promising antimicrobial candidates through combined biological and computational evaluation.
This review explores the bioremediation potential of amidoximes, organic ligands with the -C(=NOH)-NH₂ group, valued for their strong chelating and catalytic properties. Amidoximes are synthesized efficiently through nucleophilic addition of hydroxylamine to nitriles, using sustainable methods like microwave-assisted or solvent-free synthesis. These compounds form stable complexes with heavy metals such as U(VI), Cu(II), and Pb(II), enabling selective removal from wastewater, soil, and seawater, thus reducing bioaccumulation and toxicity. Characterization techniques, including FT-IR (showing C=N bands at 1680–1620 cm⁻ 1 ), Nuclear Magnetic Resonance (NMR), X-ray diffraction, UV-Visible spectroscopy, and solubility studies, confirm their structural integrity, metal-binding mechanisms, coordination geometries, and tautomeric forms. In bioremediation, amidoxime-based materials, such as poly(amidoxime)-grafted polymers, demonstrate high adsorption capacities (e.g., 886.73 mg/g for U(VI)) and catalyze organic pollutant degradation via Fenton-like reactions. They also enhance microbial activity by serving as enzyme cofactors. Their tunable properties allow customization for specific pollutants, and integration with nanomaterials or microbial systems improves efficiency. Amidoxime-based materials offer high selectivity, reusability, and alignment with green chemistry principles, making them sustainable alternatives to conventional remediation methods. Applications include uranium extraction from seawater and radionuclide capture, addressing critical environmental challenges. However, scalability and long-term environmental impacts pose challenges requiring further research. This review underscores amidoximes’ chemical versatility and sustainability in tackling heavy metal and organic pollution, emphasizing the need for continued exploration to optimize their practical deployment in global pollution management, particularly in advancing bioremediation strategies.
This review critically scrutinizes recent advancements in ceramic shaping and forming technologies, emphasizing their impact on the reliability and cost-effectiveness of advanced ceramics. Notably, the shift from traditional dry processing to innovative suspension wet techniques has enabled the fabrication of complex geometries, significantly expanding the potential applications of ceramics. Key methods, including aqueous injection molding, gelcasting, direct coagulation, freeze gelcasting, and geopolymer production, are analyzed for their effectiveness in producing near-net-shape porous and dense structures. Unlike existing reviews, this article not only outlines the latest trends but also provides a comparative analysis of the strengths and limitations of each technique, elucidating how these methods can meet evolving industry demands. By highlighting practical implications and offering insights into future directions, this review contributes a novel perspective on the optimization of ceramic manufacturing processes .
Supersalts are ionic compounds formed by pairing superalkali cations with superhalogen anions, resulting in systems with strong charge-transfer characteristics. This study investigates novel supersalts of the form H 2 M 3 –Y (M = Li or Na; Y = AlF 4 , BeF 3 , NO 3 ) using the MP2/aug-cc-pVTZ level of theory. Their stability was evaluated via binding energy ( E b ) and dissociation energy ( E d ), with H 2 Li 3 –AlF 4 showing the highest binding energy (11.35 eV), followed by H 2 Li 3 -BeF 3 (10.66 eV) and H 2 Li 3 -NO 3 (7.58 eV). Net charge analysis confirms significant charge separation (+0.93 e / −0.92 e in Li systems), supporting the ionic nature of these complexes, further validated by QTAIM analysis. The HOMO–LUMO gap is highest for H 2 Li 3 –BeF 3 (10.33 eV), indicating relatively higher electronic stability. The results indicate that Li-based supersalts are more stable than their Na-based counterparts, with stability following the trend AlF 4 > BeF 3 > NO 3 . These findings provide a basis for understanding charge-transfer-driven molecular systems.
The increasing volume of agricultural wastes presents both an environmental burden and a potential resource for circular economy applications. Green extraction technologies offer a viable route to recover valuable bioactive compounds from these residues while reducing reliance on hazardous solvents and energy-intensive processes. This review examines recent developments in Natural Deep Eutectic Solvents (NADES) coupled with Ultrasound-Assisted Extraction (UAE) and Microwave-Assisted Extraction (MAE), with particular focus on their combined contributions to efficiency, selectivity, and process sustainability. The mechanistic roles of cavitation-driven cell disruption and dielectric heating are discussed in relation to mass transfer enhancement and solvent–matrix interactions. Optimization strategies, including Taguchi designs, response surface methodology, artificial neural networks, and multi-response desirability models, are evaluated for their effectiveness in refining extraction conditions. Greenness assessment tools such as Analytical Greenness (AGREE), Green Analytical Procedure Index (GAPI), and the Analytical Eco-Scale are also reviewed to highlight inconsistencies in current sustainability evaluations and to identify opportunities for more comprehensive benchmarking. By integrating solvent innovation, process intensification, and environmental metrics, this review situates NADES-based UAE/MAE as emerging platforms for the valorization of agricultural wastes within a sustainable circular economy framework. Key research gaps and future directions are identified, including the need for standardized greenness metrics, improved understanding of synergistic mechanisms, and assessment of solvent recyclability for future scale-up.
significantly improve human health through innovative approaches in drug delivery, diagnostics, and therapeutic interventions. This review is based on the hypothesis that while nanoparticles (NPs) possess unique physicochemical properties—such as small size (<100 nm), high surface area, and enhanced biological permeability—that make them highly effective biomedical tools, these same properties may also induce unintended toxicological effects. We systematically analyzed recent experimental and in vitro/in vivo studies investigating NP applications and toxicity mechanisms. Our findings reveal a dual nature of nanomaterials: they offer advanced therapeutic capabilities but can also trigger oxidative stress, inflammation, and cellular damage, particularly for particles smaller than 50 nm. Furthermore, the review identifies significant regulatory and analytical gaps that hinder comprehensive nanotoxicity assessment. These insights underscore the urgent need for a balanced, safety-oriented design framework to maximize clinical efficacy while minimizing health risks in future nanomedicine application
The aim of this work is to synthesize bis 4-[(6-bromonaphthalene-2)-oxy] substituted metal phthalocyanines at the peripheral positions and to investigate their biological properties. All synthesized compounds exhibited complete α-amylase inhibition activity 100% at a concentration of 100 mg/L. DNA interaction studies revealed that the compounds caused total degradation of DNA, as evidenced by gel electrophoresis analysis. Antimicrobial activity tests show that the complexes effectively inhibit the metabolic growth of the tested microorganisms. The minimum inhibitory concentration (MIC) values against Escherichia coli were determined as 32 mg/L for 4FFPcMn, 16 mg/L for 4FFPcCo, and 8 mg/L for 4FFPcCu. Additionally, 100% of E. coli cell viability was completely inhibited by all synthesized metallophthalocyanines, demonstrating their potent antimicrobial and photodynamic potential.
Photodynamic therapy (PDT) is an advanced treatment method extensively used in oncology and other medical fields due to its ability to selectively destroy pathological cells. PDT operates through the activation of photosensitizers (PS) by light of a specific wavelength, resulting in the formation of reactive oxygen species (ROS) that cause cellular damage. PDT can be classified into three main approaches: tumor-targeted PDT, vascular-targeted PDT, and antimicrobial PDT. In oncology, PDT is predominantly used to target cancer cells while minimizing damage to healthy tissues. Additionally, PDT has shown promise in the diagnosis and treatment of bladder tumors, expanding its role in urological oncology. The mechanism of PDT in prostate cancer highlights its ability to target tumor vasculature, inducing ischemic necrosis while preserving surrounding tissues. The evolution of photosensitizers, particularly in prostate cancer, has led to second-generation compounds that offer faster, more efficient treatments with fewer side effects.
A novel, catalyst-free method was developed for the synthesis of pharmaceutically significant triazoloquinoline derivatives from substituted 2-chloroquinoline-3-carbaldehydes, using hydroxy(tosyloxy) iodobenzene (HOSA) as a mild oxidative dehydrating agent in acetonitrile at 60°C, in the presence of sodium acetate. The protocol yields nitrile intermediates (68%-85%) and is compatible with a wide range of functional groups, supporting the synthesis of diverse drug candidates. Infrared spectroscopy confirmed oxime formation followed by dehydration to nitrile. Subsequent intramolecular cyclization generated [1,2,4] triazolo[4,3-a] quinoline-4-carbonitrile (C₁₁H₆N₄, melting point (MP) 160–163°C) in good purity and yield. The compound exhibited in vitro antimicrobial and cytotoxic activity, highlighting its potential for pharmaceutical applications. The method avoids toxic cyanide sources, operates under mild conditions, and is scalable, making triazoloquinoline derivatives promising medicinal candidates.
Tolfenamic acid (tolfH) complexes with Li(I), Na(I), and K(I) were synthesized and characterized through various analytical techniques, including molar conductance measurement, CHN analysis, FTIR, UV, 1 H-NMR spectroscopy, thermal (TGA, DTG, DTA, and DSC) analysis, and powder X-ray diffraction (XRD) studies. Based on the findings of these analyses, the probable formulae for the complexes are [Li(H 2 O) 3 (tolf)].H 2 O, [Na(H 2 O) 6 ][Na(H 2 O) 2 (tolf) 2 ].2H 2 O, and [K(H 2 O) 6 ][K(tolf) 2 ]. The reaction of tolfH with MOH results in the formation of a deprotonated tolf − ion that complexes with the Li(I) ion monodentately through the carbonyl oxygen, while it reacts bidentately with Na(I) and K(I) via the carboxylate anion. The thermal stability of these metal-ion complexes varies, with the loss of crystalline and coordinated water. The average crystallite sizes of the complexes, as determined by XRD, range from 55 to 97 nm. Biological activity assessment shows that the complexes possess antimicrobial and antioxidant activity (IC 50 : 13–16 µg/mL), low toxicity, and improved central and peripheral analgesic effects compared with tolfenamic acid alone. The complexes also exhibited anticancer activity against HeLa cancer cell lines, with LC 50 values ranging from 49.0 to 56.0 μg/mL. Pharmacokinetic and toxicity profiles for the synthesized compounds were predicted by ADMET analysis, suggesting Li-tolf is the superior pharmacokinetic candidate among the three.
In this paper, we described the synthesis of coumarin moiety based Isoxazoles and Benzoimidazoles. The 4-hydroxy coumarin with POCl 3 were refluxed to get 4-chloro-2H-chromen-2-one which is reacted with 1-(2-mercapto-1H-benzo[d]imidazol-5-yl)ethanone will give compound (2). The cyclization of compounds (3a-e) with hydroxyl amine hydrochloride, resulted in corresponding coumarin isoxazoles (4a-e). The newly synthesized compounds’ structures were determined using elemental analysis, 1 H NMR, 13 C NMR and mass spectrum data. The compounds generated were evaluated for antimicrobial effects. Molecular docking studies were also carried out to know the inhibitory effect of the synthesized compounds.
Nanomaterials have emerged as powerful tools in biomedical research owing to their tunable physicochemical properties, large surface area-to-volume ratios, and ability to generate reactive oxygen species (ROS). Among these, TiO 2 NPs have gained particular attention due to their cost-effectiveness, stability, biocompatibility, and strong photocatalytic properties. TiO 2 exists in multiple crystalline phases, most notably anatase and rutile, which influence its photocatalytic activity and antimicrobial performance. This review provides a comprehensive overview of the most recent progress (2020–2025) in the development of TiO 2 nanomaterials as antimicrobial agents, emphasizing innovative synthesis strategies, advanced surface modifications, and hybridization approaches that enhance visible-light activity and biological performance. Unlike previous reviews, this work highlights the integration of green synthesis methods and multifunctional TiO 2 systems designed for improved safety, environmental compatibility, and clinical applicability. The discussion also explores the latest insights into antimicrobial mechanisms, including ROS generation, disruption of microbial membranes, inhibition of biofilm formation, and interference with intracellular functions. Furthermore, emerging applications in infection control, wound healing, and antimicrobial coatings are critically examined. This review aims to bridge recent advances with practical biomedical and environmental applications, offering new perspectives on the future design of TiO 2 -based nanomaterials as next-generation antimicrobial platforms.
This study investigates the effects of lithium (Li) and potassium (K) additions on the microstructure, densification, and microwave dielectric properties of (A 1+ 0.5 Nd 3+ 0.5 )TiO 3 to CaTiO 3 resulting new ceramic complex with new microwave dielectric properties. The (1-x)CaTiO 3 -x(Li₀. 5 Nd₀. 5 )TiO 3 ceramics were synthesized with x values of 0.08, 0.1, 0.2, 0.5, and 0.9 mol.%, and (1-x)CaTiO 3 -x(K₀. 5 Nd₀. 5 )TiO 3 ceramics with x values of 0.02, 0.05, 0.08, 0.10, 0.20, 0.50, 0.90, and 1.0 mol.% via the solid-state method. The results reveal that both the type and concentration of the alkali significantly influence the dielectric properties. The 92CTLNT ceramic (x = 0.08), sintered at 1200°C, exhibited excellent dielectric properties with a dielectric constant (ε r ) of 27, Qxf value of 1.38 × 10 4 at 5 GHz, and a low dielectric loss of 0.37 × 10⁻ 3 . Meanwhile, the 98CTKNT ceramic (x = 0.02), sintered at 1300°C, showed superior performance with ε r of 40, a Qxf value of 3.33 × 10 4 at 4 GHz, and a low dielectric loss of 0.13 × 10⁻ 3 .The exceptional microwave dielectric properties of these ceramics present significant potential for advanced applications in microwave and communications technologies.
Cerium-doped strontium cobaltite spinel (SrCo₂O₄) thin films were synthesized using a sol–gel dip process and subsequently deposited onto glass substrates by a coating technique. The influence of Ce doping on structural, optical and electrical properties has been studied using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), UV–Vis spectrophotometry and impedance spectroscopy. The XRD analysis indicates that all samples exhibit a single-phase cubic spinel structure assigned to the Fd3 m space group, with the (311) plane emerging as the dominant orientation. IR spectra revealed the presence of vibrational modes associated to spinel SrCo 2 O 4. Deposited thin films show average transmittance above 80% in the visible range. The impedance measurements show that the equivalent circuit of the diagram of Ce doped SrCo 2 O 4 layers is an RpCp parallel. when the resistance Rp decreases while the capacitance Cp increases with Ce doping. Cerium incorporation alters the structural, optical, and electrical characteristics of SrCo₂O₄, leading to an increase in average crystallite size to 27.93 nm, a decrease in the optical band gap to 1.40 eV, a reduction in resistance to 33.06 Ω, and an enhancement in capacitance to 7.32 nF at a doping level of 5%.
The need to eliminate heavy metal pollutants, particularly lead (Pb 2 ⁺), has intensified due to industrialization and environmental contamination. This study synthesized a magnetic NiFe 2 O 4 @graphene oxide (GO) nanocomposite for efficient Pb 2 ⁺ removal, characterized via Fourier transform Infrared (FT-IR), FESEM, X-ray diffraction (XRD), EDX, zeta potential, Vibrating sample magnetometry (VSM), Brunauer-Emmett-Teller (BET), TGA and DTG analysis. The nanocomposite demonstrated an exceptional experimental adsorption capacity of 137.86 mg/g at pH 6–8, achieving equilibrium within 5 min. Adsorption kinetics followed a pseudo-second-order model (R > o.999), and the equilibrium data were best described by the Freundlich isotherm (R 2 = 0.975). The material's industrial applicability is highlighted by: (1) Rapid treatment kinetics enabling high-throughput wastewater processing, (2) Magnetic separability allowing easy recovery and reuse in continuous flow systems, (3) Consistent performance (>90% efficiency after 5 cycles) reducing operational costs, and (4) High selectivity for Pb 2 ⁺ in the presence of common interfering ions, as demonstrated by competitive adsorption studies. FT-IR confirmed the critical role of surface -OH groups in binding. This work presents a scalable, cost-effective solution for heavy metal remediation in electroplating, battery manufacturing, and mining wastewater treatment.
A thorough guide to the design and high-yield synthesis of 1,2,3-triazole derivatives using a variety of chemicals, bases, and catalysts is presented in this study. The approach is straightforward, effective, and efficient. Amide coupling reagents have been developed that are more convenient, milder, and allow for higher selectivity under mild conditions. 4-benzyl aniline (I) treated with propargyl bromide and K2CO3, DMF to form compound (II), compound (II) reacts with alkyl azide(III) and CuI / DHQ D-2. The derivatives of IV a-l have been shown moderate to excellent efficacy when tested for anticancer properties against several cancer cell lines. The MCF-7 cell line is the most resistant to compounds IV a and IV e, with an IC50 values of 1.72 and 1.54 respectively. The structures of the newly synthesised compounds have been established by H-1 and C-13 NMR, IR and ESI-HRMS.
