Cyclocondensation of 3,4-diaminobenzophenone with glyoxal: Synthesis, X-ray structure, density functional theory calculation and molecular docking studies

Abstract

7-benzoyl quinoxaline (BQ) was synthesized by the cyclocondensation of 3,4-diaminobenzophenone with glyoxal. BQ was characterized using elemental analysis (C, H, N), FT-IR, 1H NMR and UV–Visible spectral studies. The crystal structure of BQ was solved by single crystal X-ray diffraction method. Chemical reactivity analysis of the newly synthesized molecule was made with the help of well-known quantum chemical descriptors like hardness, chemical potential, first and second electrophilicity indexes and electronic structure rules like Maximum Hardness Principle of Conceptual Density Functional Theory (CDFT). The results of CDFT based calculations showed that this new molecule is stable and can act a good electron acceptor. Molecular docking studies, providing valuable insights into the biological activity of the novel molecule, highlighted its potential to showcase promising therapeutic characteristics against commonly occurring cancer types. This encouragingbehavior will be further validated through upcoming anti-proliferative studies, aiming to confirm its efficacy in combating cancerous cell growth and proliferation.