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

Key Points

• This research aims to explore phenyltriazolinone derivatives as inhibitors of protoporphyrinogen oxidase (PPO) to identify potential new herbicides.
• Conducted molecular docking and molecular dynamics analyses to assess binding modes and interactions with the PPO enzyme.
• Evaluated binding affinities using Gibbs free energy calculations via the PBSA method.
• Proposed synthetic routes for promising compounds identified as PPO inhibitors.
• Compounds P4 and P5 show higher herbicidal activity compared to the reference compound sulfentrazone, with a binding affinity value of 7.11.
• Molecular docking confirmed stable interactions between the identified derivatives and the PPO enzyme, indicating potential efficacy.
• Feasible synthetic routes for the most promising compounds were outlined, supporting their development as next-generation herbicides.