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.

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.

The synthesis of a new family of 1,3-di(1,3,4-oxadiazol-2-yl)benzene derivatives is reported. Their structures were characterized using standard spectroscopic techniques such FT-IR, ¹H-NMR, ¹³C-NMR spectroscopies and mass spectrometry. The antidiabetic potential of these synthetic molecules was evaluated by determining their in vitro inhibitory activity against pancreaticα-amylase enzymes. In addition, in silico molecular docking and pharmacokinetic simulations were performed to examine the compounds binding interactions with the enzyme active site and to assess their ADMET properties. Compared the used positive control, the obtained results show that all 1,3-di(1,3,4-oxadiazol-2-yl)benzene derivatives demonstrated a good potency to inhibit the α-amylase enzyme, Especially, the 2,2'-(1,3-phenylebis(1,3,4-oxadiazole-5,2-diyl))dianiline (5d) with IC50 of 0.393 mg/mL. Furthermore, the experimental findings were supported by molecular dynamics, docking and ADMET studies. The obtained data emphasizes compound 5d as potential as safe and effective therapeutic agents targeting the pancreatic α-amylase enzyme.

In this paper, an electric vehicle routing problem with time windows and under travel time uncertainty (U-EVRW) is addressed. The U-EVRW aims to find the optimal proactive routing plan of the electric vehicles under the travel time uncertainty during the route of the vehicles which is rarely studied in the literature. Furthermore, customer time windows, limited loading capacities and limited battery capacities constraints are also incorporated. A new mixed integer programming (MIP) model is formulated for the proposed U-EVRW. In addition to the commercial CPLEX Optimizer version 20.1.0, a modified Clustering Search based Genetic algorithm (MCSGA) is developed as a solution method. Numerical tests are conducted on the one hand to validate the effectiveness of the proposed MCSGA and on the other hand to analyze the impact of travel time uncertainty of the electric vehicle on the solutions quality.

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.

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.

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.