An article N-Phenylbenzamide derivatives as alternative oxidase inhibitors: Synthesis, molecular properties, H-1-STD NMR, and QSAR WOS:000519189500051 published article about PURIFICATION; PERFORMANCE; INSIGHTS; FEATURES; PATHWAY; ENZYMES; BINDING; IMPACT in [Costa, Paulo C. S.; Evangelista, Joel S.; Miranda, Paulo C. M. L.] Univ Estadual Campinas, UNICAMP, Inst Chem, BR-13083970 Campinas, SP, Brazil; [Barsottini, Mario R. O.; Pires, Barbara A.; Carazzolle, Marcelo F.; Pereira, Goncalo A. G.] Univ Estadual Campinas, UNICAMP, Inst Biol, Lab Genom & BioEnergy, BR-13083862 Campinas, SP, Brazil; [Barsottini, Mario R. O.] Univ Sussex, Biochem & Biomed, Falmer BN1 9QG, England; [Vieira, Maria L. L.; Silva, Jaqueline S.; Sforca, Mauricio L.; Rocco, Silvana A.] Brazilian Ctr Res Energy & Mat CNPEM, Brazilian Biosci Natl Lab LNBio, BR-13083970 Campinas, SP, Brazil; [Zeri, Ana C. M.; Nascimento, Andrey F. Z.] Brazilian Ctr Res Energy & Mat CNPEM, Brazilian Synchrotron Light Lab LNLS, BR-13083970 Campinas, SP, Brazil in 2020, Cited 47. Recommanded Product: 2-Aminobenzamide. The Name is 2-Aminobenzamide. Through research, I have a further understanding and discovery of 88-68-6
In the present work, 117 N-phenylbenzamides (NPDs) were prepared and evaluated against recombinant AOX from the fungal pathogen Moniliophthora perniciosa. H-1, C-13 NMR, FTIR, and mass spectra provided structural information on NPDs. The library compounds were tested as Alternative Oxidase inhibitors in two different assays using the model yeast Pichia pastoris: cell growth and oxygen consumption assays. The most active compound, 3(FH), was further characterized by DRX and 1H-NMR-STD. Single crystal X-ray diffraction showed intra- and intermolecular interactions of 3(FH) in solid-state and elucidated its 3D structural configuration. 1H-NMR-STD allowed us to derive protein-ligand interactions in a membranemimetic system and evidenced an outstanding interaction of 3(FH) with this enzyme. Results of both biological assays were used as input to Quantitative Structure-Activity Relationship models, which highlighted the more important molecular fragments contributions for protein-ligand interaction. (C) 2020 Elsevier B.V. All rights reserved.
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