Design, synthesis, in silico molecular docking, and ADMET studies of quinoxaline-isoxazole-piperazine conjugates as EGFR-targeting agents.

In this paper, we report the synthesis of quinoxaline-isoxazole-piperazine conjugates. The anticancer activity was evaluated against three human cancer cell lines, including MCF-7 (breast), HepG-2 (liver), and HCT-116 (colorectal). The outcomes of the tested compounds 5d, 5e, and 5f have shown more potent activity when compared to the standard drug erlotinib.

Design, Synthesis, and Molecular Docking Studies of Some New Quinoxaline Derivatives as EGFR Targeting Agents.

Unlabelled: The synthesis of some new quinoxaline derivatives (-) and their structure determination using H NMR, C NMR and mass spectral analysis was described herein. The in vitro anti-cancer activity of the these compounds () revealed that the compound1-((1-(4-bromophenyl)-1-1,2,3-triazol-4-yl)methyl)-2-(tetrazolo[1,5-]quinoxalin-4-yl)pyrazolidine-3,5-dione () has shown promising activity, whereas, compounds 1-((1-phenyl-1-1,2,3-triazol-4-yl)methyl)-2-(tetrazolo[1,5-]quinoxalin-4-yl)pyrazolidine-3,5-dione (), 1-(tetrazolo[1,5-]quinoxalin-4-yl)-2-((1-(-tolyl)-1-1,2,3-triazol-4-yl)methyl)pyrazolidine-3,5-dione (), 1-((1-(3,5-dimethoxyphenyl)-1-1,2,3-triazol-4-yl)methyl)-2-(tetrazolo[1,5-]quinoxalin-4-yl)pyrazolidine-3,5-dione () and 1-((1-(4-nitrophenyl)-1-1,2,3-triazol-4-yl)methyl)-2-(tetrazolo[1,5-]quinoxalin-4-yl)pyrazolidine-3,5-dione () exhibited good to moderate activity against four human cancer cell lines such as HeLa, MCF-7, HEK 293T, and A549 as compared to the doxorubicin. Predominantly, the compound displayed excellent activity over HeLa, MCF-7, HEK 293T, and A549 with IC values of 3.