Design and synthesis of 6-amino-quinoxaline-alkynyl as potential aromatase (CYP19A1) inhibitors

Herein we report the design and synthesis of 6-amino-quinoxaline-alkynyl derivatives, which were evaluated for their anti-cancer properties against MCF-7 breast cancer cells. A total 11 amino-quinoxaline compounds identified by molecular docking from a library over 100 compounds, to be potential aromatase (CYP19A1) inhibitors. MD simulations shed more light on equilibration stabilities enzyme-ligand complexes. All synthesised (MCF-7), with three 5, 8 15 showing promising inhibitory activity at IC50 69.7, 35.6 69.8 µM, respectively. Compounds 5 also observed inhibit CYP19A 12.2 66.7 The nitro-quinoxaline intermediates in found active Mycobacterium tuberculosis (Mtb) H37Rv strain, seven compounds; 18, 19, 24, 25, 27, 28 29, having MIC90 ranging 0.6 9.5 µM.