Synthesis of novel 11H-indeno[1,2-b]quinoxaline derivatives and their in vitro and in silico insights into anticancer activities

Abstract In the present work a novel series of 11 H -indeno[1,2- b ]quinoxaline derivatives were rationally designed and synthesised, with the aim of exploring their potential anticancer properties. The novel compounds were studied by IR, 1 H NMR, 13 C NMR, 31 P NMR, mass spectrometry, and single-crystal analysis. The anticancer efficacy of compounds 8a and 8b against the MCF-7 cell line demonstrated promising activity with IC50 values of 18.9 and 33.0 µg/mL, respectively. On the other hand, the antitumor efficacy of compounds 12 and 14 against the HCT116 cell line demonstrated encouraging results, with IC50 values of 47.3 and 21.4 µg/mL, respectively. Furthermore, in silico methodologies including ADME, BOILED-Egg, and bioactivity radar were employed to assess the oral bioavailability of the synthesized hybrids. Molecular docking was conducted to determine the docking poses and binding interactions of the derivatives with proteins bearing PDB: 6vj3 and 6GUE.