Ionic Liquid Assisted Green Synthesis of Quinoxaline Based Bisspirooxindoles: Anticancer Evaluation and Molecular Dynamics

Abstract In this study, we have synthesized a series of novel quinoxaline based bisspirooxindoles through green protocol using ionic liquid [Bmim]BF 4 . All the compounds were well characterized by spectroscopic methods like FT‐IR, 1 H NMR, 13 C NMR, mass and finally the structures were authenticated by single crystal X‐ray diffraction (SCXRD) ( 4e ). The target compounds were evaluated for their anticancer activity with different cancer cell lines like MDAMB‐231, MCF‐7, MCF‐10A, HCC‐1395, Molt‐4, and FaDU. The compounds 4d , 4g , 4m, and 4n showed 42.0%, 43.3%, 52.7%, and 56.0 percentage of growth inhibition respectively with the T cell acute lymphoblastic Molt‐4 cell line. The compounds 4b , 4c , 4 h , 4k, and 4m have shown 30%–39% of growth inhibition against FaDU cell line. Further, anticancer activity was validated with in silico molecular docking and molecular dynamics simulations. The outcomes of dynamics simulations exclusively emphasize that the compounds bind to HIS 862 and TYR 896 residues which are among the catalytic triad of PARP1. Finally, the results of ADME is also used to assess the drug likeness, which clearly shows that our target compounds are adaptable as potential drug pathways for medicinal chemists.