3D-QSAR model-oriented optimization of Pyrazole β-Ketonitrile derivatives with diphenyl ether moiety as novel potent succinate dehydrogenase inhibitors.

Liangliang ChengCong ZhouQinglong YuanLetian ZhangXu-Sheng Shao Xiaoyong XuZhong LiJiagao Cheng

Published in: Pest management science (2024)

The identified β-ketonitrile compound A23 containing diphenyl ether moiety is a potent SDH inhibitor, which might be a good lead for novel fungicide research and optimization. © 2024 Society of Chemical Industry.

Keyphrases

molecular docking
structure activity relationship
anti inflammatory
ionic liquid
molecular dynamics
molecular dynamics simulations