A series of N-(5-(alkylthio)-1,3,4-thiadiazol-2-yl)acetamides and their 2-chloro analogues were synthesized via the acylation of 2-alkylthio-5-amino-1,3,4-thiadiazoles using acetyl chloride and chloroacetyl chloride. Structural characterization was performed using spectroscopic methods, with selected derivatives further confirmed by single-crystal X-ray analysis. The in vitro cytotoxic activity of the synthesized compounds was evaluated against a panel of cancer cell lines (CCRF-CEM, HEp-2, HeLa, and HBL-100) and normal cells. While the parent compounds and acetyl derivatives exhibited negligible activity, the chloroacetyl-substituted derivatives showed significantly enhanced cytotoxicity. The most potent derivatives demonstrated IC50 values of approximately 10 μM against CCRF-CEM cells, comparable to the reference drug cytarabine. However, the compounds displayed low selectivity toward cancer cells over normal cell lines. These results indicate that the incorporation of a chloroacetyl moiety is critical for increasing the cytotoxic potency, although its high reactivity may reduce therapeutic selectivity. Therefore, further structural optimization is required to improve selectivity and therapeutic potential.

Attempts to synthesize N-phenyl-2-((5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamide was unsuccessful via cycloaddition reaction between the N-phenyl-2-thiocyanatoacetamide and benzohydrazide in the presence of Lewis acid. During this procedure, a side product, 2-(phenylamino)thiazol-4(5H)-one is obtained through intramolecular cyclization. However, nucleophilic substitution reactions performed between 5-phenyl-4H-1,2,4-triazole-3-thiol and 2-chloro-N-arylacetamides in the presence of K₂CO₃ yielded a series of 4H-1,2,4-triazole-tethered acetamides in aqueous medium. The procedure affords excellent yields of desired products containing electron-withdrawing and electron-donating groups on the aromatic rings in a short reaction time with ease of operation. The oxidation potential and photocurrent measurements of the targets indicated that the presence of the electron-withdrawing substituents afforded better results with a lower oxidation potential and higher photocurrent measurements.

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 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.

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.

It has been shown that 3-formylpyrazolo[1,5-a]pyrazine-4-carboxylates obtained by the selective formylation of pyrazolo[1,5-a]pyrazine-4-carboxylates react with 1,2-ethanediamine or 1,3-propanediamine in methanol at room temperature to give pentaazacyclopenta[d]acenaphthalenes or pentaazaaceanthrylenes.

Fourteen novel 4-(5-amino-4-cyano-1,3-oxazol-2-yl)benzenesulfonamides have been designed, synthesized, and characterized by spectroscopy and spectrometry methods. They have also been investigated on the NCI-60 cancer cell lines. The most activity compounds, 2, 3, and 9, in concentration 10 µM demonstrated mean GI50 values of 77, 70, and 68%, respectively, against the tumor cells. The best activity compound 2 showed the following GI50 values: non-small cell lung cancer (HOP-92) - 4.56 µM, breast cancer (MDA-MB-468) - 21.0 µM, melanoma (SK-MEL-5) - 30.3 µM. Besides, this compound indicates low toxicity with TGI and LC50 values >100 µM against all cancer cell lines. The COMPARE analysis (NCI) of compound 2 showed a very high correlation (r=0.91) with Tamoxifen as a selective estrogen receptors modulator. Molecular docking studies of ligand 2 demonstrated the complexation with estrogen receptors as a possible antitumor mechanism. The ADMET analysis of compound 2 indicates an optimistic prediction as an antitumor agent.

The current work involves the synthesis of amalgamated heterocyclic scaffolds embracing pyrazolone and triazole nuclei. The suggested methodology leads to streaming in the targeted synthesis in a multicomponent reaction manner resulting in 91% yield of the structural motifs. This strategy makes use of the click reaction mechanism of copper-catalyzed azide-alkyne (CuAAC) cycloaddition. The structures of all the synthesized compounds were ascertained considering spectro-analytical data from 1H NMR, ¹³C NMR, and FTIR and Mass studies. Subsequently, molecular docking studies were performed taking into account the P. gingivalis as the heme binding targeted protein.