Design, synthesis, and characterization of 3-(2-(pyrimidin-5-yl)thiazol-4-yl)-1,2,4-oxadiazole derivatives: Anticancer and molecular docking investigations

• DOI: 10.1080/00397911.2023.2287796
• Publication Date: 2023-11-27T06:57:10Z
• Authors: Nilesh Raghunath ...; Alex Joseph; Milind Sindkhedkar
• Keywords: Thiazole; Docking (animal); MTT assay; IC50; Oxadiazole; Cancer cell lines

Herein, we present a new library of 3-(2-(pyrimidin-5-yl)thiazol-4-yl)-1,2,4-oxadiazole (14a–j) as an anticancer agent designed based on in silico fragment-based drug design (FBDD). The derivatives were synthesized and characterized by 1HNMR,13CNMR, HRMS, FT-IR. was named "pyrimidine-thiazole-1,2,4-oxadiazoles." In addition, the MTT assay used to test compounds for their potential activity panel four human cancer cell lines, such PC3 & DU-145 (prostate cancer), A549 (lung MCF-7 (breast normal Vero using widely etoposide acting reference positive control. value obtained presented IC50 (µM). values standard ranged from 1.97 ± 0.45 µM 3.08 0.135 µM, while tested showed ranging 0.02 0.0031 10.3 6.25 µM. Among compounds, six them promising activity: 14a, 14b, 14c, 14d, 14e 14j. Especially, one compound, excellent all lines. All selective cytotoxicity against cells but not (IC50 = >19 µM), justifying designing approach develop agent. These also subjected docking experiments investigate binding site interactions, results consistent with vitro results.