In this work, the synthesis of 6,6'-([2,2'-bi(1,3,4-oxadiazole)]-5,5'-diyl)bis(3-chloroaniline) (6a) and 5,5'-([2,2'-bi(1,3,4-oxadiazole)]-5,5'-diyl)bis(benzene-1,3-diamine) (6b) was carried out and characterized by spectral data from 1H NMR, ¹³C NMR, IR and mass spectrometry. The optical properties of these compounds were studied, in particular the evolution of reflectance, absorption and band gap energy, and a scanning electron microscopy (SEM) analysis was performed. A comparative in-silico study combining DFT-based reactivity analysis, ADMET prediction, and molecular docking were employed for compounds 6a and 6b. Both exhibited distinct reactivity profiles and strong binding affinities toward DNA Gyrase B (7C7N) and the DNA-ruthenium complex (4E7Y), highlighting their potential as antibacterial agents, as well their potential use in photovoltaic application and for near infrared light shielding basing on the optical results.

This study presents the synthesis and characterization of the novel compound 6,6'-(1,3,4-oxadiazole-2,5-diyl)bis(3-chloroaniline), using 1H NMR, 13C NMR, mass spectrometry and FTIR-ATR infrared spectroscopy. Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level, were employed to optimize the molecular geometry and evaluate electronic properties. Frontier molecular orbital, molecular electrostatic potential, Parr function, and electron localization function analyses revealed an ambiphilic character, with electrophilic sites localized on the oxadiazole core and nucleophilic regions on the chloroaniline moieties. Molecular docking demonstrated high binding affinities toward Topoisomerase IV, Tubulin, and CDK2, surpassing standard ligands and indicating potential antibacterial and anticancer activities. ADME/Toxicity predictions suggested good pharmacokinetic behavior and low toxicity. Monte Carlo and molecular dynamics simulations confirmed strong and stable adsorption of the novel compound OBA on the Fe (110) surface, supporting its efficiency as a corrosion inhibitor.

This study presents the synthesis and characterization of the compound 5,5'-(methylenebis(1,3,4-oxadiazole-5,2-diyl))bis(benzene-1,3-diamine), by ¹H NMR, ¹³C NMR and FTIR-ATR infrared spectroscopy and mass spectrometry. A theoretical study was carried out by a comprehensive and hierarchical methodology in order to evaluate the inhibitory behavior of the molecule 5,5'-(methylenebis(1,3,4-oxadiazole-5,2-diyl))bis(benzene-1,3-diamine) with respect to the corrosion of a Fe(110) type metal surface. Thus, examination of non-covalent interactions by NCI analysis. In addition, the study of adsorption on the metal surface was carried out by the Monte Carlo method.

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.

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.

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 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.

In the present work, an enaminedione 2 was easily obtained in excellent yield (92 %) by the N-N exchange reaction of DAMFA (diethylaminomethylenehexafluoroacetylacetone) 1 with ethyl glycinate hydrochloride using the Michael 1,4-addition/elimination approach. The obtained compound 2 was used as a precursor in the development of a new synthesis of 3-trifluoromethyl pyrrole 3 and 4-trifluoromethyl-(1H)-2-pyridinone 4. A mechanism involving nucleophilic substitution and intramolecular cyclization is proposed. The obtained compounds were identified and confirmed by Fourier transform infrared spectroscopy, proton and carbon nuclear magnetic resonance spectroscopy, and high-resolution mass spectrometry. The results of the analyses are in good agreement with the proposed structures of the synthesized compounds.

A series of new benzimidazole phosphonate derivatives was obtained via nucleophilic addition of triethyl phosphite to the imine of the imidazole subgroup under solvent-free conditions. Structures of the formed products were confirmed using spectroscopic data (ATR-FTIR, ¹H-NMR, ¹³C-NMR, and MS). The antimicrobial profiles of the synthesized compounds were examined, and promising activities against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Candida albicans were revealed, showing significant inhibition zone diameters ranging from 13 to 17 mm. Alongside these experimental findings, in silico investigations were conducted using ADMET characteristics, which showed a positive pharmacokinetic profile and provided valuable information on potential interactions with target molecules. Besides, docking studies against tested microorganisms revealed further insights on the compounds’ binding interactions with the active sites. Finally, DFT analysis was performed to shed light on the synthesis of novel molecules.