Sambaru Kalyani

In the present work, we synthesized a novel library of indoline‐pyrazine hybrids involving Buchwald coupling, Suzuki–Miyaura coupling, and Ulmann reactions. The new analogues were screened for their in vitro anticancer activity against MCF‐7 and MDA‐MB‐231 cell lines, using doxorubicin as a reference, by the MTT test. Compound 7d displayed potent activity against both cell lines with IC ₅₀ values of 8.72 ± 0.88 µM and 9.54 ± 0.85 µM , respectively. Compound 7c was observed to be the second most active compound with an IC ₅₀ value of 10.45 ± 1.02 µM and 9.59 ± 1.08 µM . Compound 7a showed promising activity with an IC ₅₀ value of 11.19 ± 1.03 µM and 12.34 ± 1.07 µM . Compound 7 g presented a good activity with an IC ₅₀ value of 14.54 ± 1.03 µM and 15.35 ± 1.05 µM . Molecular docking studies performed against the crystal structure of epidermal growth factor receptor (EGFR) with potent ligands 7c and 7d demonstrated a promising docking score and meaningful binding interactions, especially H‐bonds. Predicted ADME properties presented their favorable drug‐like properties.

The study of 1,3,4-oxadiazole derivatives has witnessed significant growth due to their versatile biological activities and therapeutic potential in medicinal chemistry. The present study reports bibliometric analysis from 2000 to 2025, focusing on a comprehensive overview of research trajectory associated with 1,3,4-oxadiazoles. The Scopus and Web of Science databases have been used in the study to collect bibliometric data. The bibliometric tools Biblioshiny and VOS viewer are used. The evolution of literature regarding oxadiazoles was presented using publication metrics, citation patterns, institutions and influential journals. Along with the mentioned metrics, trend, thematic and tree maps were also included in the study. The study enables the researchers to identify the research gap and give future directions in the area of 1,3,4-oxadiazoles.

A novel class of substituted 1,3,4‐oxadiazole coupled 1,2,3‐triazole analogues were prepared and evaluated for their epidermal growth factor receptor (EGFR) inhibitory profiles and antiproliferative activities. The confirmation of the structures of the synthesized compounds was done using spectroscopic techniques. Using the MTT assay, the in vitro cytotoxicity was investigated against three human cancer cell lines, MDA‐MB‐468, HepG‐2, and A549. Compound 8a had the highest anticancer activity against all cancer cell lines, with an IC₅₀ range of 1.02 ± 0.56–3.67 ± 0.07 μM. The EGFR inhibition of the most active compounds, 8a, 8b, 8d, 8f, and 8h was further assessed. In contrast to Erlotinib (IC₅₀ = 0.19 ± 0.07 μM), compounds 8b and 8h, demonstrated IC₅₀ values of 0.54 ± 0.18 and 0.33 ± 0.06 μM, respectively. Binding interactions showed that the synthesized compounds were involved in inhibiting the growth of cancer by blocking the EGFR enzyme (PDB:3W2Q). The DFT/B3LYP method functionalized with a 6–31 g(d, p) basis set was employed to calculate quantum parameters, MEP analysis, HOMO, and LUMO. Compounds 8b, 8g, and 8h have displayed good in silico ADMET properties. Compounds 8b, 8g, 8h, and 8j displayed good drug‐likeness scores (1.02, 1.09, 0.60, and 0.75) and none of the compounds can cross the blood–brain barrier because they are all outside the boiled egg yolk.

Titled compounds 3a-j were synthesized by the reaction of 4-benzyloxyindole-2-carboxylic acid (1) with different amines 2a-j in the presence of NMM and Hexafluorophosphate Azabenzotriazole Tetramethyl Uronium. The in vitro antibacterial activities of compounds (3a-j) against the strains of bacteria Pseudomonas aeruginosa and Staphylococcus aureus revealed that compounds 3a, 3b, 3c, 3h, 3i, and 3j have good potency, whereas compounds 3d and 3e have activity only against S. aureus. Molecular docking studies were carried out by choosing FabH protein from the PDB, which gave good binding free energy ranging from -10.507 to -6.40. The pharmacokinetic properties and toxicity of these compounds were predicted using pkCSM online tool.. KEYWORDS :Antibacterial activity, FabH transferase, Indole derivatives, Minimum inhibitory concentration, PkCSM.

In an attempt to synthesize new chemical entities with promising biological activity, a set of six novel pyrimidinedione analogues 6(a-f) was prepared. The compound 4 was coupled with different amines by using HBTU as a coupling reagent. The derivatives were characterized by ¹HNMR,¹³CNMR and HRMS. The analogues were evaluated for their antibacterial and antioxidant activity. The DPPH and ABTS methods were used to test the antioxidant activity of the moieties. Among the six pyrimidinedione analogues, 6b, 6d, and 6f exhibited significant antioxidant effects. The paper disc diffusion method was adopted to evaluate the antibacterial activity of the samples. The analogues 6b, 6c and 6e exhibited potency against gram-negative and gram-positive pathogens. Further, to evaluate the binding abilities of the analogues to the protein active sites, molecular docking studies were performed. The results of the docking studies were found to be consistent with the antibacterial potential of the analogues. The efficacy of these analogues provides insight into their use as novel antioxidant and antibacterial agents.