Dataset for Docking results for article: Synthesis, Molecular Structure, and Anticancer Evaluation of 1,3-Diaryl-3-Hydroxy-5H-imidazo[2,1-b][1,3]thiazinium Bromides as Potential Protein Phosphatase 2A (PP2A) Inducers

Protein phosphatase 2A (PP2A) is a critical tumor suppressor whose dysregulation is frequently implicated in cancer progression. This study reports the synthesis and structural characterization of a new series of cationic quaternary ammonium compounds, specifically 1,3-diaryl-3-hydroxy-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium bromides, designed as potential PP2A activators. The chemical structures were confirmed using 1H NMR, 13C NMR, IR, LC-MS, and elemental analysis. Spectroscopic data, including 1H NMR, show a characteristic AB-type spin system at 4.33–4.53 ppm with coupling constants J = 12.1–12.5 Hz, and 13C NMR signals at 93.9–94.3 ppm for C-OH, revealing that these compounds exist in a stable bicyclic tautomeric form. Preliminary screening identified compounds 9L and 9C, which statistically significantly increased PP2A activity. In vitro pharmacological screening against 60 human cancer cell lines (NCI-60) demonstrated broad-spectrum anticancer activity. Notably, derivative 9L (1-(4-ethylphenyl)-3-(4-cyclohexylphenyl)-3-hydroxy-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thia­zin-1-ium bromide) exhibited potent growth inhibition across all tested lines, with significant lethality observed in leukemia and small cell lung cancer cells. Molecular docking studies using the Yasara-Vina evolutionary algorithm and chemPLP in DataWarrior against the PP2A core (PDB ID: 2IE4) identified high binding affinities (up to –7.99 kcal/mol for 9L in Vina and -65,731 Docking Score for chemPLP). These results suggest that this class of imidazo-thiazines is a promising scaffold for developing new anticancer agents by pharmacologically modulating PP2A. suppl.zip - all docking files supplementary.pdf - analysis of structure results