N-oxidation Regioselectivity and Risk Prediction Using DFT-ALIE Calculations.

Gabriel A Valdivia-Berroeta Nina C Gonnella

Published in: Pharmaceutical research (2023)

The developed process presents a powerful tool to identify structural susceptibilities for N-oxidation as well as enabling rapid structure elucidation in resolving potential experimental ambiguities.

Keyphrases

density functional theory
hydrogen peroxide
molecular dynamics
molecular dynamics simulations
molecular docking
electron transfer
visible light
nitric oxide
loop mediated isothermal amplification
risk assessment
crystal structure