ArticleChemistry & biodiversity2026
A Comprehensive Molecular Modeling Study of Phenyltriazolinone Derivatives as Protoporphyrinogen Oxidase (PPO) Inhibitors.
Article in Chemistry & biodiversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Herbicides that inhibit protoporphyrinogen IX oxidase (PPO) constitute an important class of highly effective agrochemicals with broad applications. In this work, an integrated computational strategy was employed to investigate the PPO inhibitory activity of a series of phenyltriazolinone herbicides containing five-membered heterocyclic rings. The approach combined quantitative structure-activity relationship (QSAR) modeling, molecular docking, molecular dynamics simulations, and Poisson-Boltzmann surface area (PBSA) calculations. Recently synthesized compounds from this class were designed to modify the chemical structures of known PPO inhibitors and enhance their herbicidal performance. QSAR modeling of the available bioactivity data enabled the proposal of new derivatives, among which compound P7 exhibited a predicted pIC
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