A Comprehensive Molecular Modeling Study of Phenyltriazolinone Derivatives as Protoporphyrinogen Oxidase (PPO) Inhibitors.

value of 7.11. Two additional candidates, P4 and P5, were also predicted to display higher herbicidal activity than the reference compound sulfentrazone. These findings were further supported by molecular docking and molecular dynamics analyses, which confirmed favorable binding modes and stable interactions with the PPO enzyme. Binding affinities were additionally evaluated through Gibbs free energy calculations using the PBSA method. Finally, feasible synthetic routes were proposed for the most promising compounds, supporting their potential development as next-generation PPO inhibitors.