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.

The Diels-Alder cycloaddition of cyclopentadienone derivative 3-methyl-5,6,7,8-tetrahydroazulen-1(4H)-one with a series of maleimide derivatives is studied using Molecular Electron Density Theory at the B3LYP/6-311++G(d,p) computational level. Conceptual Density Functional Theory analysis predicts low reaction polarity, which is confirmed by global electron density transfer analysis at the transition structures. Topological analysis reveals the electron distribution and evolution of multiple covalent and non-covalent interactions at the transition structures. The results indicate that these Diels-Alder reactions follow an asynchronous one-step mechanism under kinetic control, favouring the endo product formation. Bonding Evolution Theory shows that the reaction mechanism can further be decomposed into five distinct bonding evolution phases. In addition, a molecular docking study is conducted to assess the antimicrobial potential of the reaction products against Escherichia coli and Staphylococcus aureus. An evaluation of the results of binding affinity and molecular interactions concludes that the products are viable as antimicrobial agents.

This study examines the reactivity of an intramolecular cyclization process involving benzastatin, a molecule derived from Streptomyces nitrosporeus, using density functional theory (DFT) with the B3LYP functional and the 6-311G(d,p) basis set. Parr indices, calculated by natural bond orbital (NBO) analysis, provide insight into the reactivity and chemical behavior of the system. In addition, the electron localization function (ELF) is used to analyze bond formation during the process. A molecular docking study highlights the pharmacological potential of benzastatin-derived alkaloids against Plasmodium falciparum, the malaria parasite, by targeting the key enzymes falcipain-2 and falcipain-3. The study elucidates the key interactions and binding affinities between the reaction products involved and these enzymes, supported by molecular dynamics simulations to study the stability of the ligand-protein complex over 50 ns. ADMET predictions suggest favorable pharmacokinetic profiles and low toxicity for the compounds, underlining their potential as antimalarial drug candidates.

The (3+2) cycloaddition reactions of 2-diazopropane with derivatives of 5-hydroxy-3-methyl-1,5-dihydropyrrol-2-one were investigated using Molecular Electron Density Theory. Calculations were performed at the wB97XD/6-311++G(d,p) level of theory. Conceptual Density Functional Theory indices revealed a low polar character for these reactions, supported by a minimal global electron density transfer at the transition structures, which were classified as forward electron density flux processes. The Electron Localization Function analysis identified 2-diazopropane as a pseudo(mono)radical three-atom component. It further indicated that bond formation does not start at the transition structures. Mechanistically, these reactions proceed via an asynchronous one-step mechanism, ultimately leading to products that are kinetically favored. Furthermore, molecular docking studies were conducted to evaluate the antifungal potential of the reaction products against pathogenic fungal strains, Candida albicans and Aspergillus fumigatus. The docking analysis assessed binding affinities and characterized molecular interactions between the proposed compounds and critical fungal proteins, highlighting their potential as antifungal agents.

Dye-sensitized solar cells (DSSCs) offer several advantages over traditional silicon-based solar cells, such as lower cost, versatility, and transparency. Titanium dioxide (TiO2) is widely used as a photocatalyst in DSSCs due to its chemical stability, high photocatalytic activity, photostability, and non-toxicity. This study provides a computational analysis of the geometric, electronic, optical, and photovoltaic properties of ten novel dyes using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). To our knowledge, these dyes have not been previously explored in the literature. Our findings indicate that structural modifications can significantly enhance the electronic, optical, and photovoltaic properties of these dyes. The B3LYP functional was identified as the most effective for predicting the geometric and electronic properties, while TD-DFT calculations with the CAM-B3LYP functional and the 6-31G(d,p) basis set accurately predicted the absorption properties. The absorption maxima of the dyes ranged from 427.82 nm to 755.93 nm, with strong UV-Vis absorption attributed to delocalized π-π* transitions. The calculated band gaps varied from 1.928 eV to 2.425 eV, showing that increased conjugation leads to reduced band gaps and improved dye performance. Open-circuit voltage (Voc) values for TiO₂ ranged from 0.893 eV to 1.38 eV, suggesting good potential for efficient electron injection into the TiO2 conduction band. In conclusion, the ten novel dyes studied exhibit significant potential for use in DSSCs, and the theoretical methods employed here offer a reliable framework for predicting the properties of other materials. This approach can guide the development of new materials designed to improve the performance of DSSCs.

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.

The inhibiting effect of chloroquine compounds (ChCs) on the SARS-CoV-2 virus represents a highly debated form of study owing to the emerging proposals of mechanistic implications for exploring the mode of action of ChCs on the virus. Keeping in view the emerging significance of chloroquine derivatives, the present study was performed to screen one hundred and ninety known chloroquine derivatives for their interaction with several SARS-CoV-2 target proteins by molecular docking and molecular dynamics simulations to obtain an in-depth understanding of the potential hits of these compounds against SARS-CoV-2. A total of 190 molecules from the chloroquine family were screened for the identification of potential new inhibitors of the three therapeutic target proteins of SARS-CoV-2, namely Mpro (master protease), PLpro (papain-like protease) and SGp-RBD (spike glycoprotein receptor binding domain). The ChCs bound to SARS-COV-2 Mpro, PLpro, and SGp-RBD were generated by molecular docking and molecular dynamics simulations. Herein, a comparative analysis of chloroquine family products and a well-known drug against SARS-CoV-2, called Remdesivir, has also been presented. This investigation is intended to study the mechanism of interaction between ChCs and the SARS-CoV-2 virus and explore the unprecedented areas associated with the inhibitory activity of ChCs against this virus.