Synthesis, Characterization, and Biological Evaluation of Bis(Aroyl Thiourea) Derivatives: Insights into Their Potential Applications through DFT Analysis

This study was aimed to synthesize and characterize a series of novel bis(thiourea) compounds (1–3) featuring ortho phenylenediamine substitutions and assess their potential biological properties. A range of analytical and spectroscopic techniques, including elemental analyses, UV–visible, FT-IR, NMR, and mass, were employed to confirm successful compound synthesis. Single-crystal X-ray diffraction was utilized to validate their crystal structures. Density functional theory calculations were conducted to compare optimized molecular geometries with experimental data. Furthermore, various molecular properties were assessed, indicating the potential suitability of these compounds for nonlinear optical applications. The compounds were also evaluated for their anticancer activity against MCF-7, A549, and Vero cells, demonstrating promising results. Additionally, the antioxidant properties of these new compounds were investigated using 1,1-diphenyl-2-picrylhydrazyl in spectrophotometric analysis. Compound 3 displayed notable antioxidant activity, evaluated in comparison with the standard drug ascorbic acid. In summary, this research introduces a promising series of compounds with potential applications in medicine and material science, without delving into specific numerical results and computational intricacies.