In Silico Prediction Of Excess Reactive Oxygen Species Generation By Metabolic Oxidation-Reduction Cycling Of Hydroquinones
Presented by Dr David Ponting, Senior Scientist, at the 21st North American ISSX Meeting.
As part of the EU-ToxRisk project, the redox-cycling liability of dihydroquinones (which leads to oxidative stress) has been investigated using quantum mechanics. The compounds known to undergo this process all proved to behave similarly, so in the absence of confirmed negatives a series of novel electron-rich and electron deficient rings were investigated and found to behave differently. While it is currently unknown whether these differences make them more or less liable to undergo redox cycling, the difference has implications for class membership and read-across for other hydroquinones.