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Estimating One-Electron Reduction Potentials Of Quinones, Steven P. Bradbury, Ovanes G. Mekenyan, V. B. Kamenska

Steven P. Bradbury

The one-electron reduction potential ∗ E1 7 of benzo-, naphtho-and anthracenequinones is related to their ability to undergo redox cycling and elicit cytotoxicity through oxidative stress. To evaluate a general approach to estimate the E1 7 of benzo-, naphtho-and anthracenequinones, QSAR approaches based on gas phase and solvation based methods were employed. Stereoelectronic descriptors of ground state quinones, respective intermediates of the redox cycle, and the di erences in parameters for the transition between intermediates were evaluated. The variation of E1 7 was correlated with descriptors of the parent quinones and speci c transition parameters. The energy of the highest …