The isoindoline scaffold, a rigid analogue of ameltolide, exhibits notable antiepileptic properties. Here we describe the design, synthesis, and evaluation of nine new isoindoline derivatives prepared by condensation of trimellitic anhydride with various arylamines. Anticonvulsant activity of prepared compounds was assessed in maximal electroshock (MES; tonic seizure) and pentylenetetrazole (PTZ; clonic seizure) seizure models. All compounds significantly attenuated both tonic and clonic seizures; in MES they reduced seizure-induced mortality, while in PTZ they improved seizure frequency and latency. Compounds 3 and 4 showed the highest efficacy, surpassing phenytoin. Structure-activity analysis indicates that bulky ortho-substituents on the N-aryl group, combined with a meta-nitro substituent, enhance anticonvulsant potency.

The continuous rise in atmospheric CO2 levels due to industrial emissions and fossil fuel combustion has intensified the need for efficient carbon capture. Solid adsorbents are favoured for their reusability and low energy demand, yet often face limitations in thermal stability and adsorption performance. This study examines the effect of co-loading manganese (Mn) with potassium (K), copper (Cu), and calcium (Ca) on fibrous silica KCC-1 for CO2 capture over a wide temperature range. KCC-1 was synthesised via a microemulsion method, and metals were introduced using an ultrasonic-surfactant-assisted impregnation technique. Characterisation using XRD, FTIR, BET, FESEM-EDX, and CO2-TPD confirmed structural integrity, surface functionality, and adsorption behaviour. CaO-MnO@KCC-1 shows the most balanced textural properties and the highest CO2 uptake due to its strong basicity and varied adsorption site strength. This highlights its potential as a temperature-flexible CO2 adsorbent.

To extend the use of supported ionic liquids as effective heterogeneous catalysts, in this research, the ionic liquid immobilized on magnetic lignin (Fe3O4-lignin-SO3/IL) was used as an environmentally friendly, and recyclable catalyst for the synthesis of dihydropyrano[3,2-c]chromene derivatives via a one-pot reaction between aromatic aldehydes, malononitrile, and 4-hydroxycoumarin. This method offers the benefits of high yield, short reaction times, straightforward processing, and its potential for green applications in pharmaceutical and chemical sectors. Furthermore, the detailed role of Fe3O4-lignin-SO3/IL as a catalyst in chemical reactions was examined, providing insights into its mechanism and potential uses in organic synthesis and other chemical processes.

A copper complex containing mixed ligands [Cu(MCA)(Phen)·3H2O)] (HMCA = 3-hydroxy-2-methylquinoline-4-carboxylic acid, Phen = 1,10-phenanthroline) was prepared by the hydrothermal method. Structure was characterized by single crystal X-ray diffraction. Solid state fluorescence photoluminescence measurement shows a strong emission peak at 620 nm, which is attributed to the characteristic electronic transitions and molecular stacking effects within the ligand. CIE color difference analysis indicates that the title complex exhibits red photoluminescence (chromaticity coordinates of 0.1256, 0.2418). In addition, solid-state UV-Vis diffuse reflectance experiments revealed that the titled complex has an energy band gap of 1.578 eV.

Cancer remains a leading cause of death worldwide, necessitating novel therapeutic approaches. In this study we synthesized and characterized 2-amino-3-carbonitrile chromene derivatives and evaluated their cytotoxic effects on 3T3 and MCF-7 cell lines. Characterization included melting point, IR, NMR, and elemental analysis. Cytotoxicity was assessed via MTT assay, with IC50 values calculated, while apoptosis induction was confirmed by flow cytometry using annexin V/propidium iodide staining. Compounds 4f and 4h demonstrated significant cytotoxicity against breast cancer cells, with IC50 values of 4.74 and 21.97 µg/ml and selectivity indices of 3.83 and 2.80, respectively. Increased apoptotic cell populations support their pro-apoptotic potential. These findings indicate that the chromene derivatives, synthesized via a one-pot method, may serve as promising candidates for further anticancer drug development.

Novel families of thiazolidine-2,4-dione and imidazolidine-2,4-dione derivatives were synthesized. Thiazolidine-2,4-dione 3 was prepared using chloroacetic acid and thiourea, followed by condensation with terephthalaldehyde to form 4-((2,4-dioxothiazolidine-5-ylidene)methyl)benzaldehyde 4. This compound reacted with 2-aryloxyacetohydrazides 8a-b to yield Schiff bases 9a-b. Imidazolidine-2,4-diones 13a-c were synthesized via cyclizing of anilines 10a-c, urea 11, and chloroacetic acid 12. The compounds 9a-b and 13a-c were evaluated for antitumor activity against the Caco-2 cell line, compounds 13b and 13c exhibiting the highest potency (IC50 values of 41.30 ± 0.07 μM and 109.2 ± 0.027 μM, respectively). DFT calculations, including HOMO-LUMO analysis, energy gap estimation, and molecular docking, were conducted to evaluate and optimize the molecular properties of the target compounds.

The drug discovery process, traditionally a lengthy and costly endeavor, is being revolutionized by integrating innovative approaches. This review delves into how modern techniques accelerate drug discovery and development, significantly reducing costs.  We focus on the robust synergy of bioinformatics, artificial intelligence (AI), and high-throughput screening (HTS). Bioinformatics aids in the identification and validation of drug targets by analyzing vast genomic and proteomic datasets. AI enhances lead compound identification and optimization through predictive modeling and machine learning (ML) algorithms, slashing the time required for these stages. HTS facilitates the rapid screening of vast compound libraries to pinpoint potential drug candidates. AI-based approaches, such as HTS and predictive modeling, enhance early-stage decision-making, minimize trial-and-error experimentation, and contribute to cost-efficiency across the pipeline. Moreover, advancements in computational chemistry and molecular dynamics simulations provide deeper insights into drug-target interactions, further accelerating the design of effective and selective drugs. In drug discovery, drug candidates are tested in laboratory and live animal settings to assess their effectiveness, pharmacokinetics, and safety. By integrating these preclinical methods, the efficiency and success of drug discovery can be significantly improved, leading to more effective and safer drugs. This review underscores the important role of these technologies in contemporary drug development and explores their promising implications for future research and clinical applications.

Pistacia atlantica is commonly used in traditional medicine to treat various diseases in Algeria. This study was carried out to investigate the antioxidant potential and antibacterial properties of fruit extracts. The results indicated various amounts of polyphenols and flavonoids in different extracts. Quercetin, gallic acid, chlorogenic acid and methyl gallate were the dominant constituents in the ethyl acetate extract (EAE) and crude extract (CrE) quantified by HPLC-DAD. EAE was the most active in scavenging DPPH and hydroxyl (OH.) radicals, hydrogen peroxide (H2O2), reducing power and total antioxidant capacity. All extracts have the ability to inhibit lipid peroxidation. A broad spectrum of antibacterial effects (10.66 to 29.33 mm) was obtained. In addition, the time-kill assay and the MBC/MIC ratio indicated that all extracts were bactericidal against most of the test bacteria and their combination with antibiotics showed remarkable synergistic effect. The findings of this study suggest that medicinal plant is a potential source of natural antioxidant and antibacterial compounds, which could be used where these kind of activities are warranted.

In this study, the plants Eucalyptus globulus (E. globulus), Jasminum officinale (J. officinale), and Solanum nigrum (S. nigrum) are investigated for their antibacterial, antioxidant, and therapeutic properties. The extraction solvents (aqueous, methanol, ethanol, and butanol) were used for phytochemical screening, antibacterial activity while aqueous extracts were specifically used for antioxidant analysis. The quantitative determination showed that the highest phenolic and tannin content was found in J. officinale, while highest flavonoid and alkaloids levels were found in E. globulus among the tested species. The disc diffusion method was followed for assessing the antibacterial activity against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). All extracts of E. globulus leaves showed antibacterial activity against E. coli and S. aureus. The aqueous extracts on FTIR showed quercetin, benzoic, salicylic, gallic, ferulic, and ascorbic acid. Furthermore, in silico analysis to assess the interaction of selected bioactive compounds, quercetin and benzoic acid, found in E. globulus, were docked with haemagglutinin and neuraminidase, as these influenza virus surface proteins play an important role in the virus's ability to infect host cells. Salicylic, gallic, ferulic, and ascorbic acid from J. officinale and S. nigrum, were docked with GABA receptor-associated proteins, which are important in synaptic transmission and plasticity.

The present study evaluated the inhibition performance of expired prednisolone against the corrosion of AISI 1020 carbon steel in a 3.5% sodium chloride medium. The inhibition effectiveness was evaluated using electrochemical impedance spectroscopy, potentiodynamic polarization, gravimetric measurements, and surface characterization techniques. Data obtained from the polarization studies indicated that prednisolone acted as mixed-type inhibitor. Electrochemical impedance spectroscopy results revealed an increase in charge transfer resistance with rising inhibitor concentration. The inhibitor showed a maximum inhibition efficiency of 90% at 298 K. The interaction between the steel surface and the inhibitor was determined to be physisorption, consistent with the Langmuir adsorption isotherm model. The corrosion inhibition performance of prednisolone decreased with increasing temperature, reaching 79.42% at 328 K. Surface characterization showed that the inhibitor significantly reduced the corrosion on the metal surface.

A carbothioamide ligand, 4,5-dihydro-5-(4-methoxyphenyl)-3-phenylpyrazole-1-carbothioamide, [C17H17N3OS], has been synthesized from the condensation of 4-methoxychalcone with thiosemicarbazide. The carbothioamide (L) ligand and triphenylphosphine (Ph3P) as co-ligand, was coordinated with Cu(I), Cu(II), and Pd(II) metal ions to synthesis the corresponding complexes: [CuCl2(L)] 1, [CuCl(L)(Ph3P)] 2, [PdCl2(L)] 3, and [PdCl(L)(Ph3P)]Cl 4. The ligand and all complexes were collected in solid form after the reactions and characterized by magnetic susceptibility, elemental analysis, molar conductivity, FT-IR, UV-Vis, and 1H, 13C, 31P-NMR techniques. The molar conductance values in DMSO (5.8-16.3 Ω-1 cm2 mol-1) confirmed all the complexes to be non-electrolytic except for the Pd(II) complex 4 (32.6 Ω-1cm2 mol-1) that behaves as a 1:1 electrolyte. According to spectroscopic evidence, the carbothioamide ligand behaves as an N, S donor and chelating agent. Magnetic susceptibility measurements combined with electronic spectral data suggest that the Cu(II) and Pd(II) complexes have square planar geometry, whereas the Cu(I) complex 2 has a tetrahedral geometry. Elemental analysis and 1H-NMR spectroscopy confirmed the mononuclear structure of all complexes. DFT calculations showed that the synthesized complexes 1, 3, and 4 exhibit higher thermodynamic stability than the free ligand (L), with ΔE values of 1.4695, 2.1116 eV, 1.9076 eV, and 1.2980 eV, respectively. In contrast, complex 2 has ΔE = 0.5385 eV, indicating lower thermodynamic stability. Among the complexes, complex 2 (S = 3.7140 eV) exhibited the highest softness, and all complexes were observed to be softer than the triphenylphosphine ligand. According to the results, electron transitions are easier in certain complexes than in their ligands, which suggests that the prepared complexes could be used in the photocell in future studies.

Two series of new 1,3,4-thiadiazole derivatives were synthesized through heterocyclization of methyl 2-(3,5-dibromo-2-hydroxybenzylidene)hydrazine-1-carbodithioate (4) and methyl (E)-2-(1-(5,7-dibromobenzofuran-2-yl)ethylidene)hydrazine-1-carbodithioate (5) with various hydrazonoyl chlorides, respectively. The structures of the newly synthesized products were elucidated through elemental analysis and spectral data. Eight new compounds from the first series (i.e. containing dibromohydroxybenzene moiety) were evaluated for their antimicrobial activity against Staphylococcus aureus ATCC 6538-P as the Gram-positive bacteria, Escherichia coli ATCC 25933 as the Gram-negative bacteria, Candida albicans ATCC 10231 as a yeast, and the filamentous fungus Aspergillus niger NRRL-A326 in comparison with neomycin as a reference drug in the case of S. aureus, E. coli and C. albicans whereas cyclohexamide was used as a reference for filamentous fungi. The results showed that some of the novel compounds have promising antimicrobial activity.

Two new cobalt(III) complexes, [CoL2]NO3 (1) and [CoL2]2[CoCl4] (2), where L is 5-bromo-2-(((2-isopropylamino)ethyl)imino)methyl)phenolate, have been prepared and characterized by physico-chemical methods and single crystal X-ray analysis. X-ray analysis indicated that the Co atoms in both complexes are in octahedral coordination except for that in [CoCl4] unit which in a tetrahedral coordination. Crystal structures of complexes are stabilized by hydrogen bonds and π···π interactions. Catalytic property of both cobalt complexes was studied on the epoxidation of cyclooctene with tert-butylhydroperoxide (TBHP) as oxidant. Both complexes show good catalytic activity and high epoxides selectivity.

In this study, the self-assembly of gold and silver-based nanoclusters modified by L-cysteine (Cys@Au-Ag/AgCl) was prepared using a simple and straightforward hydrothermal method. Cys@Au-Ag/AgCl exhibited efficient catalytic activity for the rapid reduction of 4-nitrophenol (4-NP) to the less toxic 4-aminophenol (4-AP) in the presence of NaBH4 as a reducing agent, completing the reaction within a few minutes with a rate constant of 6.1 × 10-3 s-1. The catalytic performance of Cys@Au-Ag/AgCl was optimized by studying the effect of various parameters on the catalytic reduction. In addition, Cys@Au-Ag/AgCl nanocomposite was used for catalytic reduction of K3[Fe(CN)6] in the presence of NaBH4, and the reaction rate constant was found to be 1.73 × 10-2 s-1. The antibacterial activity of Cys@Au-Ag/AgCl nanocomposite was also evaluated against common drug-resistant Gram-positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram-negative bacteria (Pseudomonas aeruginosa and Escherichia coli). The results demonstrated that the multifunctional Cys@Au-Ag/AgCl nanocomposite exhibited good antibacterial activity against these clinical drug-resistant bacteria.

Bleaching is a crucial step in oil refining that removes unwanted pigments and oxidative products, which degrade oil quality. This study evaluated the effects of temperature (75-115 °C), adsorbent concentration (1-3 wt%), and time (20-40 minutes) on sunflower oil bleaching using a Box-Behnken factorial design in Minitab 21. Responses were divided into two groups: (I) peroxide value and spectroradiometric-based chroma and hue-angle, and (II) peroxide value and spectrophotometric-based bleaching efficiency. Under optimal conditions (approximately 78 °C, 2.95 wt% adsorbent, and 20 minutes), peroxide value decreased from 1.8 meq/kg to 0.398 meq/kg, chroma reduced from 45.89 to 9.61, hue-angle increased from 92.69 to 105.55, and bleaching efficiency reached 71.86%. Composite desirability was higher in the first group (0.97 vs 0.89), primarily due to the more objective nature of spectroradiometric parameters (hue-angle and chroma). Keywords: Oil bleaching, Optimisation, Response Surface Method, Sunflower oil.

In this study, a series of new condensation products L1-L5 have been synthesized from substituted pyridinecarbaldehydes and 2-aminobenzothiazole and characterized by FTIR, UV-Visible, 1H NMR spectroscopy and ESI-MS analysis. Additionally, compound L1 was structurally characterized through single-crystal X-ray diffraction study exhibiting four crystallographically independent molecules in the asymmetric unit. All the synthesized compounds exhibited antibacterial activity against Gram-negative and Gram-positive bacteria as well as against Candida albicans ATCC 60193 and Candida tropicalis ATCC 13803. All the compounds were optimized by using DFT-D method. Total energy values for compounds were calculated then, the reactivity descriptors were theoretically proven by computing the HOMO and LUMO energies. The prediction of ADME properties indicated that all of the compounds exhibit good drug-likeness and pharmacokinetic properties.

In the context of pharmacological intervention for pain, Transient Receptor Potential Vanilloid, member 1 (TRPV1), as a non-selective cation channel belonging to the transient receptor potential (TRP) family of ion channels, has emerged as a promising target. However, the availability of selective TRPV1 antagonists and their associated pharmacological properties remains limited. This research paper explores various QSAR modeling techniques applied to a range of piperazinyl-aryl compounds acting as TRPV1 antagonists. The descriptors utilized in the creation of conformation-independent QSAR models included local molecular graph invariants and the SMILES notation, along with the incorporation of the Monte Carlo optimization method as a model development technique. Several statistical methods were employed to evaluate the quality, robustness, and predictive capacity of the developed models, yielding positive results. For the best developed QSAR model following statistical parameters were obtained for training set R2 = 0.7155, CCC = 0.8134, IIC = 0.7430, Q2 = 0.6970, RMSE = 0.645, MAE = 0.489 and F = 157; and for test set R2 = 0.9271, CCC = 0.9469, IIC = 0.9635, Q2 = 0.9241, RMSE = 0.367, MAE = 0.329 and F = 328. Additionally, molecular fragments derived from SMILES notation descriptors, which explain observed changes in the evaluated activity, were identified, leading to the design of four new antagonists. The final validation of the QSAR model and the designed antagonists was conducted through molecular docking, which demonstrated strong correlation with the QSAR modeling results.

The development and identification of dual target herbicides was one of primary approach to addressing the issue of weed resistance. Protoporphyrinogen oxidase (PPO) and p-hydroxyphenylpyruvate dioxygenase (HPPD) are two important targets of photosynthesis in plants. Different from the traditional single target drug design, this study focuses on HPPD and PPO dual target drug design. Hiphop pharmacophore models of HPPD and PPO targets were constructed use commercial pesticides, and CBP pharmacophore models were constructed based on protein complexes. Over millions of molecules were screened using pharmacophore models and 8 compounds were obtained. Candidate compounds chelated with Fe (II) in HPPD and formed stable π-π interactions with key residues in HPPD active pocket. Most compounds produced hydrogen bond interactions and π-π interactions with residues in PPO. Combined with a multiple visual screen process, potential compounds with dual-target inhibition effect were obtained.

This research aims to prepare different types of asphalt materials with good rheological specifications compared to unmodified asphalt materials. Three types of polymeric materials used to enhance characteristics of Doura asphalt, namely PS, PFR, PP, to study effect of these polymers on rheological specifications of resulting asphalt systems and compare them with each other and with international, local specifications. To determine its suitability for use in a specific field and not another. Waste polymeric materials used instead of virgin materials for purpose of reducing environmental pollution, reducing costs of modification. The treatment was carried out using two methods: physical treatment based on mixing thermally broken down polymeric materials with asphalt. Chemical treatment depends on carrying out a catalytic chemical reaction using 2%anhydrous ferric chloride and 1%S. From the two methods, asphalt samples were obtained that could be used in field of producing of mastic which is used as a water proofing material, based on measurements that were made (softening point, penetration, ductility, PI, %asphaltene).

Cobalt and nickel doped catalysts were synthesized by using chitosan and alginate and used in the reduction of Remazol Yellow 4GL (RY) and Remazol Black B (RB) dyes. XRD pattern of catalysts exhibited that amorphous and semi-crystalline form for CoNi-chitosan and Co-alginate, respectively. SEM images showed catalyst's surface was rough and had grainy and rod-like structures. The surface functional groups were determined by FTIR analysis method and it was seen clearly presence of alginate and chitosan. The Co-alginate catalysts exhibited higher dye degradation (74 % for RY) and also lower reaction time (6 min for RB). The reduction reaction was in good agreement with the pseudo-first-order kinetic model and reaction rate constant was determined as 0.140 min-1 and 0.174 min-1 for RY and RB, respectively. The RY reduction percent over both catalysts was higher than RB. Co-alginate showed reduction efficiency was about 70% even after 4 runs for RY. The dye reduction capacity and catalytic activity of the catalysts were promise for organic pollutant dyes catalytic reduction applications.

Modelling and data fitting for the prediction of permeate flux during ultrafiltration (UF) of a model feed solution of sodium lignosulfonate was carried out following resistance in series, gel polarization and Kedem Katchalsky equations. The experiments were conducted in a laboratory UF unit equipped with PES/HFUF asymmetric membrane under specific operating conditions by altering some parameters including solute concentration, transmembrane pressure (TMP), and cross flow velocity (CFV). The maximum experimental permeate flux was observed at TMP of 3.92 bar and CFV 0.527 ms-1 was 19.6 × 10-6 m3m-2s-1. The theoretical and experimental volumetric flux was plotted, and their extent of resemblance was compared and validated statistically. The study sheds light on the effective upcycling of sodium lignosulfonate from spent liquor via ultrafiltration.