Computer-Assisted Proposition of Promising Aryloxyacetic Acid Derivatives as HPPD Inhibitors
Francisco A. Martins, Joyce K. Daré, Matheus P. Freitas
Abstract
similar to those of the best library compounds. This finding was corroborated by the docking scores of the ligand-enzyme interactions. In addition, the high calculated lipophilicity of some proposed agrochemicals suggests that they should have low soil mobility and, therefore, are not prone to easily leach out and reach groundwater, despite causing other ecological issues.
Topics & Concepts
LipophilicityChemistryDocking (animal)StereochemistryQuantitative structure–activity relationshipEnzymeHalogenCombinatorial chemistryBiochemistryOrganic chemistryNursingAlkylMedicineChemical Reaction MechanismsPesticide and Herbicide Environmental StudiesClick Chemistry and Applications