Fluorinated benzoxazinones designed via MIA-QSAR, docking and molecular dynamics as protoporphyrinogen IX oxidase inhibitors.

Adriana C de FariaFrancisco A MartinsElaine F F da CunhaMatheus P DE Freitas

Published in: Journal of the science of food and agriculture (2024)

Two new proposed benzoxazinones exhibited better performance than compounds of the data set, and fluorine substituents played pivotal roles in describing the biological activities. © 2024 Society of Chemical Industry.

Keyphrases

molecular dynamics
density functional theory
electronic health record
positron emission tomography
big data
pet imaging
computed tomography
machine learning
protein protein
pet ct
structure activity relationship