Pyrrole‐Fused Benzoxazinones/Quinoxalinones: Molecular Dynamic Simulation, Antiproliferative and Antibacterial Activities

Abstract A series of novel pyrrole fused benzoxazinones/quinoxalinones has been evaluated for antiproliferative activity against breast cancer cell line, MCF7 and treatment‐resistant triple‐negative breast cancer cell line MDA‐MB‐231. Among which pyrroloquinoxalinones exhibited higher cytotoxicity. Furthermore, they showed insignificant cellular cytotoxicity in normal human cell HEK293T when treated with their respective IC 50 concentrations. In silico molecular docking, study suggests that the inhibitory mechanism of pyrroloquinoxalinones probably mediated via modulation of breast cancer targets such as VEGFR2 and EGFR. The stability of target protein (VEGFR2 and EGFR)‐ligand (pyrroloquinoxalinones) interactions was validated by Molecular dynamic simulation (50 ns). Additionally, pyrrolobenzoxazinones/quinoxalinones were evaluated for in vitro antibacterial activity against Gram‐positive and Gram‐negative bacterial strains. All the compounds exhibited significant antibacterial activity (IC 50 0.034–15.4 μM) towards the tested bacterial strains. These findings indicate that pyrrolobenzoxazinones/quinoxalinones are valuable scaffolds for the development of potent anticancer and antibacterial compounds.