A three-step method for obtaining pyrrolo[1,2-a]pyrazine-4,7-dicarboxylates was presented. The method involves the N-alkylation of 5-formylpyrrole-3-carboxylates with bromoacetate, followed by the aminoalkenylation of the N-alkoxycarbonylmethyl group using dimethylformamide di-tert-butyl acetal, and further annulation of the pyrazine ring in the presence of ammonium acetate. Procedures for selective hydrolysis, halogenation, arylation, and alkynylation of the synthesized dicarboxylates were described. The in silico evaluation of the potential bioactivity of the synthesized dicarboxylates 4a–f, dicarboxylic acids 7a–c,e, halogenated dicarboxylates 8f–j, and dicarboxylic acids 10a–e was carried out. As seen from the screening of antimicrobial activity, the synthesized compounds 7a–e, 8c,f–j, 10a–e exhibit inhibitory and bactericidal activity against several bacteria and fungi. The highest activity against Klebsiella pneumonia, Staphylococcus aureus, and Bacillus subtilis has been established for the compound 8f with a MIC of 15.625 µg/mL, and the highest antifungal activity against Candida albicans was found for the compounds 8f, 8g, and 8i (МІС=15.625 µg/mL). The molecular docking data show that the compound 8i has the highest affinity to the ThiM Klebsiella pneumoniae kinase, and compounds 8i, 8j are noted for their highest affinity to the DNA gyrase from Staphylococcus aureus.

This investigation employs Molecular Electron Density Theory (MEDT) to elucidate the stereoselective (4+2) cycloaddition between 1-(furan-2-yl)propan-1-one and 1-R-1H-pyrrole-2,5-dione, combining mechanistic and pharmacological analyses. DFT calculations at the M06/6-311++G(d,p) level identified six distinct reaction pathways, revealing the exo cycloadduct as the thermodynamically favored product, consistent with experimental observations. Transition state analysis through NCI revealed stabilizing CH-π and van der Waals interactions governing the exo preference. Beyond mechanistic insights, the derived norcantharimide analogues exhibit promising anticancer potential, with strong binding affinities against hematological malignancy targets. SwissADME profiling confirmed optimal drug-likeness (QED > 0.6, TPSA < 100 Ų) and low hepatotoxicity risk. Notably, molecular dynamics simulations established exceptional stability for lead compound P2d (RMSD 75%) to key catalytic residues. These integrated computational results position these derivatives as viable candidates for blood cancer therapeutics, merging rigorous mechanistic understanding with preclinical potential assessment.

Thiazolo[3,2-a]pyrimidines are structural analogues of biogenic purine bases, thus may be considered as potential purine antagonists. The synthesis of these heterocyclic systems attracts significant attention from researchers in the field of organic and medicinal chemistry due to their wide range of biological activities, e.g. anti-inflammatory, antimicrobial, antioxidant, antiviral, and anticancer. The high bioactivity of thiazolo[3,2-a]pyrimidine derivatives stimulates the development of fundamentally new synthesis options, which include modern catalytic, microwave and ultrasonic methods for activating cycloaddition reactions, and the improvement of already known methods. This, in turn, became a strong basis for summarizing and systematizing the existing array of literature sources from 2000 to 2024 relating to the methods of obtaining and biomedical profile of thiazolo[3,2-a]pyrimidines and their hydrogenated analogues.

In this work, mesoporous LMMZHx catalysts with varying Si/Zr molar ratios were synthesized and evaluated for the photocatalytic degradation of Rhodamine B dye under visible light irradiation. Structural and optical characterizations confirmed the successful incorporation of active metal oxides into the silica framework, preserving mesoporosity and enabling efficient light absorption with band gap energies ranging from 2.6 to 3.3 eV. Textural analyses showed that the Si/Zr ratio significantly affects surface area, pore volume, and pore size distribution, which are critical for catalytic activity. Photocatalytic tests demonstrated that the degradation efficiency strongly depends on both the Si/Zr molar ratio and solution pH, with LMMZH10 performing best in acidic media, while LMMZH20 and LMMZH5 were more effective under neutral and alkaline conditions, respectively. A quadratic model was developed to accurately predict the degradation efficiency, highlighting the importance of optimizing catalyst composition and operational parameters. These findings provide valuable insights for the design of effective photocatalysts for environmental pollutant removal.

The Giese reaction is a key method for forming C–C bonds via the radical addition to electron-deficient alkenes. Recent advances have shifted this transformation towards photocatalytic approaches that use visible light to generate carbon-centered radicals under mild and sustainable conditions. This review highlights developments from 2020 to 2025 in photocatalytic radical generation using metal-based complexes (especially ruthenium and iridium) and organic photocatalysts. Emphasis is placed on how light-driven processes enable efficient, selective, and environmentally friendly Giese-type reactions with diverse substrates. These innovations demonstrate the growing importance of photochemistry in modern radical synthesis.

This study presents the synthesis and characterization of the compound 5-chloro-2-(5-(2-methyl-1H-benzimidazol-5-yl)-1.3.4-oxadiazol-2-yl)aniline, by ¹H NMR, ¹³C NMR, FTIR-ATR infrared spectroscopy and mass spectrometry. The theoretical investigation was evaluated using density functional theory (DFT), electrostatic surface potential (ESP) analysis as well as Fukui indices, ADME/Tox properties, molecular docking and Molecular Dynamics studies of this molecule.

Designing high-efficiency sensitizers remains a central challenge for dye-sensitized solar cells (DSSCs). In this work, nineteen donor motifs commonly employed in the literature were screened to identify optimal donors and to assess the impact of donor substitution on the reference dye D0 (2-cyano-3-[2′-(2″-(4″-(dimethylamino)phenyl)ethynyl)thieno[3,2-b]thiophen-5′-yl]acrylic acid) with the goal of improving device performance. Using DFT/TD-DFT with the CAM-B3LYP functional, we characterized nineteen literature-derived donor motifs via their electronic absorption spectra and key photovoltaic descriptors. Donor substitution, most notably with D1, D3, D5, D6, and D15, substantially improves the electronic and optical properties, yielding lower HOMO energies, a reduced band gap (Egap), enhanced absorption intensity, and a bathochromic shift of the main band. Performance indicators, notably the electron-injection free energy (ΔGinj) and open-circuit voltage (Voc), indicate spontaneous, thermodynamically favorable electron injection from the excited dye into the TiO₂ conduction band.

This study presents the synthesis and characterization of 2,5-bis(2-methyl-1H-benzimidazol-5-yl)-1,3,4-oxadiazole, using 1H NMR, 13C NMR, mass spectrometry and FTIR-ATR infrared spectroscopy. Quantum chemical analysis revealed that P1 possesses a balanced electrophilic–nucleophilic profile, enabling interactions with diverse biological targets. Its HOMO–LUMO gap and electronic stability suggest potential applications in photonic devices. ADMET predictions indicated favorable pharmacokinetics and overall drug-likeness. Molecular docking demonstrated high binding affinities toward anticancer, antibacterial, and antifungal proteins, with P1 reproducing reference ligand binding modes while forming additional stabilizing contacts. Molecular Dynamics simulations captured the thermal motion and conformational flexibility of P1 on the Fe(110) surface, while Monte Carlo simulations identified energy-minimized, compact adsorption conformations. Both approaches confirmed thermodynamically favorable chemisorption, stabilized by direct surface interactions and solvent/ionic contributions. Together, these findings highlight P1 as a dual-purpose scaffold, combining selective biological activity, favorable electronic properties, and strong surface interactions. This integrated computational study supports its potential for both therapeutic development and optoelectronic application.

Due to the increasing scarcity of fossil fuels and the growing demand for energy, it has become necessary to research new renewable energy sources for high-performance organic photovoltaic materials. In this context, a series of new donor–acceptor–donor compounds, based on the thieno[3,4-b]pyrazine core unit, have been designed and theoretically investigated. Donor moieties were introduced to design novel derivatives aimed at enhancing both optical absorption and charge transport properties, denoted respectively as: PTH, PTH4PF, PTH4POME, and PTHCBZ. The geometric, electronic, optical and photovoltaic characteristics of these molecular structures have been studied in depth through extensive theoretical studies. Exhibited energy gap (EH-L =EHOMO - ELUMO) ranging from 2.48 to 2.32 eV, with absorption wavelengths (λabs) between 552 and 589 nm. The Voc obtained values ranged from 0.77 to 0.99 V, while the LHE values varied between 0.59 and 0.87. This study highlights the impact of structural modifications on the electronic and photovoltaic properties of organic molecules, providing valuable guidance for the experimental design of high-efficiency organic solar cells.

Glyphosate is indeed one of the most extensively used herbicides worldwide, valued for its effectiveness in controlling weeds and increasing crop yields. However, its widespread use has prompted ongoing debates and research regarding its environmental and ecological impacts. Concerns include potential effects on non-target plant species, soil health, aquatic ecosystems, and overall biodiversity. Some studies suggest that glyphosate may influence soil microbial communities and have unintended consequences on beneficial insects and wildlife. As a result, many countries and organizations are reevaluating regulations and promoting integrated weed management practices to balance agricultural productivity with ecosystem sustainability.