Abstract: The method for the synthesis of ethyl 4-[3-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-4-yl]-2-oxo/thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates was developed, and the bioactivity of the obtained compounds against infectious agents was predicted. Docking studies of the synthesised compounds were performed on pteridine reductase 1 (PTR1) of Leishmania, dihydrofolate reductase–thymidylate synthase of Trypanosoma cruzi, and human dihydrofolate reductase. The results demonstrated that the investigated compounds exhibit high affinity for these enzymes. Moderate selectivity relative to human DHFR was also observed. In addition, the predicted drug-likeness, ADME-Tox parameters, and toxicity profiles suggest the potential of the synthesised compounds for further pharmacological development.

Abstract: The total amount of iodide applied was recovered from all lysimeters in symmetrical curves. Fenitrothion-BTCs included two peaks, while thiobencarb-BTCs included one peak in the two tested soil types. The cumulative of fenitrothion (75.3%) and thiobencarb (75.8%) from sandy clay loam soil-lysimeter were significantly higher compared with that of fenitrothion (21.1%) and thiobencarb (60.9%) from clay soil-lysimeter. Also, in clay soil-lysimeters, thiobencarb was more leaching (60.9%) compared to fenitrothion (21.1%). Nevertheless, in the sandy-lysimeter, the cummulative amounts of both compounds were almost the same (75.5%). Thiobencarb was more leaching and more rapidly in clay soil than fenitrothion. Whereas the leaching of the two compounds was almost the same in sandy clay loam soil. However, the leaching of thiobencarb was the fastest one. Fenitrothion required more water (about twice) for leaching from the two tested soil types compared to thiobencarb. Leaching statistics are needed to manage environmental protection and keep pesticides from reaching groundwater, as well as to anticipate and comprehend the behavior of pesticides in various soil types.

Abstract: Benzimidazole continues to be an intriguing scaffold in recent drug discovery, owing to its broad spectrum of pharmacological effects. In recent years, a variety of its derivatives, which included chalcone imines, hydrazones, and thiosemicarbazones, were actively investigated for their antitumor potential. In the search for new agents capable of treating kidney cancer, an analysis of a small series of 2-substituted benzimidazoles (45) using 3D-QSAR modelling was performed to determine the antiproliferative activities against cancer cell lines A-498. The biological activity was sufficient to establish a meaningful structure–activity relationship, providing a foundation for the design of more potent compounds. The activity-favouring and activity-disfavoring structural regions were clearly revealed using contour maps generated by the models. The CoMSIA/SHD model was one of the best developed, and its high statistical robustness (q2 = 0.751) and predictive power (R2 pred = 0.924) indicated its reliability. We designed five new derivatives of benzimidazole based on the QSAR results, which demonstrated potent inhibitory potential. Molecular docking studies were performed in order to investigate in detail their interaction modes with the aromatic receptor, and stable binding conformations at the active site have been found. The in silico pharmacokinetic studies suggested that these compounds have a favourable ADMET and bioavailability profile, reinforcing their suitability for in vitro testing. Two leads, L15 and L22, with better PKs properties and high-predicted activities, were subjected to a 100-ns MD simulation in complex with the aromatase target to investigate their stability. We also conducted a retrosynthetic analysis for L15 and L22, suggesting potential synthetic routes for experimental validation. Overall, these findings suggest that benzimidazole analogues could be promising candidates for treating RCC and possibly for blocking aromatase.

Abstract: In terms of Domingo terminology, complexes of carbonyl compounds with imidazolium cations should be considered as extremely strong electrophiles. Reactions of these compounds with phenol yielding bis-phenols follow a polar mechanism. Furthermore, the discussion based on the theory of reactivity indexes can be used to predict the reactivity of respective electrophiles and regio-orientation in EAS reactions, the first stage of bis-phenol synthesis, kinetically rate-limiting for the whole process.

Abstract: In this study, 2-methyl-5-(2-methyl-1H-benzimidazol-5-yl)-1,3,4-oxadiazole, a novel heterocyclic compound derived from 1,3,4-oxadiazole, is synthesised and thoroughly characterised. Mass spectrometry, FTIR-ATR spectroscopy, ¹H-NMR, and ¹³C-NMR were used for structural elucidation. This compound's ability to inhibit corrosion in C38 steel in 1 M hydrochloric acid was examined using both stationary (potentiodynamic polarisation) and non-stationary (electrochemical impedance spectroscopy, EIS) electrochemical techniques. The inhibitor considerably decreased the corrosion current density, as shown by the Tafel polarisation curves, and its effectiveness improved with increasing concentration. Nyquist plots supported these results by showing that charge transfer resistance increased with immersion time, indicating stable surface adsorption and efficient protection. Monte Carlo (MC) and Molecular Dynamics (MD) simulations were performed on the Fe(110) surface in the presence of a simulated acidic aqueous environment in order to obtain molecular-level understanding of the inhibitor's adsorption behaviour. These simulations supported the high inhibition efficiency observed in experiments by confirming strong adsorption energies and stable conformations of the inhibitor on the metallic surface. Moreover, molecular docking studies revealed the compound's multi-target binding affinities, which frequently outperformed reference ligands and indicated the possibility of wider biological applications. Although hepatotoxicity was noted as a possible concern that required additional biological validation, in silico ADME and toxicity profiling showed generally positive pharmacokinetic properties. This multidisciplinary strategy, which combines computational modelling, pharmacological profiling, and experimental electrochemistry, highlights the potential of this benzimidazole–oxadiazole derivative as a dual-purpose corrosion inhibitor and bioactive candidate.

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Abstract: This study presents the synthesis and characterization of a novel 1,3,4-oxadiazole derivative compound, 2,5-bis(2-(trifluoromethyl)-1H-benzimidazol-5-yl)-1,3,4-oxadiazole, using ¹H NMR, ¹³C NMR, mass spectrometry and FTIR-ATR infrared spectroscopy. Reactivity, ADME/toxicity and docking to therapeutic targets were investigated revealed that 2,5-bis(2-(trifluoromethyl)-1H-benzimidazol-5-yl)-1,3,4-oxadiazole (BTBO) exhibits excellent intestinal absorption, limited solubility and CNS penetration, and restained clearance. It interacts with key cytochromes and transporters, suggesting possible drug–drug interactions. Toxicity evaluations indicated mutagenic potential and moderate oral toxicity, with no hepatotoxicity or skin sensitization. Molecular docking demonstrated strong binding affinities to targets in six therapeutic areas, often outshining reference ligands, supporting its auspicious pharmacokinetic and therapeutic potential.

Abstract: This study highlights the dual functionality of caffeine extracted from spent coffee grounds as both a green corrosion inhibitor and a potential broad-spectrum therapeutic agent. Using DFT (B3LYP/6‑311G(d,p)), caffeine exhibited favorable electronic properties (ΔEgap = 4.42 eV, dipole moment = 5.21 D), supporting its strong adsorption capabilities. Molecular Dynamics simulations under acidic conditions confirmed stable, near-flat adsorption on Fe(110), Cu(111), and Al(111) surfaces, with significant interaction energies, indicating robust protective behavior. Simultaneously, molecular docking revealed promising binding affinities of caffeine to SARS-CoV-2 Mpro and Plasmodium falciparum kinases, suggesting antiviral and anti-malarial potential. This theoretical work demonstrates caffeine’s value as a sustainable, multifunctional molecule with applications in both corrosion control and drug discovery.

Abstract: A number of 5-dichloromethylidene-4-sulfonyliminohydantoins were synthesized by the reaction of 2-amino-3,3-dichloroacrylonitrile (ADAN) with aryl and alkyl isothiocyanates. These products are polyfunctional molecules that are considered as initial materials for the synthesis of bioactive compounds. The method of such derivatives multigram synthesis was optimized; also, the features of purification were described, and the main products of reaction mixture alcoholysis (acyclic carbamates) were identified for the first time. A number of modifications was carried out on the example of 5-dichloromethylidene-4-tosyliminohydantoin, namely: alkylation, hydrolysis of the amino group with subsequent arylation, substitution reaction with S-nucleophile, Suzuki – Miyaura coupling, and reduction of the dichloromethylidene fragment to the methyl group. The anticancer activity of 5-dichloromethylidene-4-tosyliminohydantoin was shown.

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Abstract: Alkylpyrimidine derivatives, particularly thiopental-based analogs, have emerged as promising scaffolds for antimicrobial drug development. In this study, we designed and synthesized a series of novel thiopental-pyrimidine hybrids (3a–c, 4) through efficient condensation reactions, and characterized these compounds by using NMR, IR, and mass spectrometry. Antimicrobial screening revealed significant activity against clinically relevant strains: derivative 3a exhibited selective inhibition of Bacillus subtilis (MIC: 10.5±0.4 mg/mL) and Escherichia coli (MIC: 22.1±0.3 mg/mL), while 3c showed potent antifungal effects against Candida albicans (MIC: 11.6±0.4 mg/mL). Molecular docking studies elucidated the mechanistic basis of this activity, with 3a binding to penicillin-binding protein (PBP; −6.4 kcal/mol) via hydrogen bonds (SER392) and hydrophobic interactions (TYR430, PRO660), and 3c coordinating with the heme iron of CYP51 (−7.8 kcal/mol) akin to fluconazole. Notably, 3c thioether linkage facilitated π-cation/anion interactions with PHE463, rationalizing its antifungal specificity. Structure-activity relationships (SAR) underscored the critical roles of electron-deficient pyrimidine cores for antibacterial activity and sulfur moieties for antifungal action. These findings position thiopental-pyrimidine hybrids as versatile leads for combating microbial resistance, with 3c representing a particularly promising antifungal candidate. Our integrated synthetic, biological, and computational approach provides a blueprint for optimizing these scaffolds for clinical translation.

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Abstract: The new organocatalyst amine-iodine-iodide complex (DBUHI3) was prepared and used as a catalyst for the synthesis of 2,4,5-trisubstituted imidazoles in moderate to good yields from inexpensive, commercially available and eco-friendly ammonium acetate as a nitrogen source, 1,2-diketones and substituted aromatic aldehydes. The direct one-step multicomponent efficient synthesis was achieved with remarkable green advantages offered by this protocol such as short reaction time, the broad scope of a substrate, and simple experimental procedure.

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Abstract: A new series of structurally diverse indole–1,2,4-triazole derivatives was designed and synthesized through a thiolated triazole intermediate derived from indole-3-propionic acid. The final compounds, including S-acetamide, bis-indolyl, triazolothiadiazole, and triazolothiadiazine analogues (3–8), were confirmed by NMR, IR, MS, and elemental analysis. Their cytotoxicity was tested against breast (MCF-7), colon (HCT-116), and liver (HepG2) cancer cell lines, alongside normal BJ-1 fibroblasts, using the LDH assay. Several compounds, especially 3, 6b, 7a, 7c, and 8a,b showed potent and selective antiproliferative effects on MCF-7 and HCT-116 cells with IC50 values between 2.3 and 3.0 μM, outperforming doxorubicin nearly twofold under the same conditions. Mechanistic studies revealed a significant decrease in phosphorylated ERK (pERK) protein levels in MCF-7 cells, with compound 3b showing the strongest inhibition (3.499 ± 0.21 pg/mL), consistent with its IC50 (2.3 μg/mL). Molecular docking supported the strong binding affinity of 3b within the ERK active site (−9.0 kcal/mol), involving hydrogen bonding and hydrophobic interactions. In silico ADMET predictions confirmed favorable drug-likeness, oral bioavailability, and pharmacokinetic safety for this compound. Overall, compound 3b emerges as a promising lead for ERK-targeted anticancer drug development, supported by combined synthetic, biological, and computational evidence.

Abstract: The investigation of 1,2,4-triazole-chalcone has sparked immense interest due to their promising biological activities. These compounds, labeled 10C-10S, were synthesized and characterized by Jinjing et al., specifically focusing on their potential applications in biological settings, particularly their antiproliferative properties. Strategic exploration by computational chemistry techniques such as DFT calculations, molecular docking, and molecular dynamics with empirical findings proved pivotal in unraveling the multifaceted properties of these organic molecules. Additionally, molecular docking studies were conducted to elucidate the antiproliferative effects and analyze the potential binding modes of the compounds with specific amino acid residues in proteins. Rigorous comparisons between theoretical and experimental results yielded comprehensive insights into the properties of these compounds. We chose two molecules, C (the most active) and E (the least active), which have affinities of -7.689 and -7.526 kcal/mol, respectively, to test how stable they are with the EGFR receptor (PDB entry code: 6Z4B). Molecular dynamics simulations over 100 ns revealed more stable energies, with ΔG_Bind = -25.135 Kcal/mol and ΔG_Bind_vdW = -30.644 Kcal/mol.

Abstract: This study provides an extensive evaluation of nine hole transport materials (HTMs) for solid-state dye-sensitized solar cells (ssDSCs), utilizing time-dependent density functional theory (TD-DFT) with the B3LYP level and the 6-31G(d,p) basis set. We investigated their electronic, optical and charge transport properties. The performance parameters of a photovoltaic cell, such as light harvesting efficiency (LHE), short-circuit current density (JSC), and open-circuit voltage (VOC), were analyzed. All the studied molecules exhibit energy band gaps ranging from 2.994 eV to 3.541 eV, confirming their ability to absorb light in the visible range. In addition to optical properties, the study explores charge transfer integrals, transport rates and mobility of charge, emphasizing the importance of efficient hole and electrons mobility and reduced charge recombination. These findings highlight the potential of these molecules as leading candidates for enhancing the efficiency of ssDSCs.

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