Tracy P. Williamson, Sara Amirahmadi, Gururaj Joshi, Nikola K. Kaludov, Martin N. Martinov, Delinda A. Johnson and Jeffrey A. Johnson Discovery of Potent, Novel Nrf2 Inducers Via Quantum Modeling, Virtual Screening, and In Vitro Experimental Validation Chemical Biology & Drug Design 80
We generated a quantum model based on the structures of known Nrf2-ARE activators. The top hits were tested in vitro and half of the predicted hits activated the Nrf2-ARE pathway significantly in primary cell culture. The improved ability to identify potent activators of Nrf2 through the combination of in silico and in vitro screening described here improves the speed and cost associated with screening Nrf2-ARE activating compounds for drug development.
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