Synthetic Route of C7H5NO. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of D-amino acid oxidase inhibitors. Author is Orgovan, Zoltan; Ferenczy, Gyorgy G.; Steinbrecher, Thomas; Szilagyi, Bence; Bajusz, David; Keseru, Gyorgy M..
Optimization of fragment size D-amino acid oxidase (DAAO) inhibitors was investigated using a combination of computational and exptl. methods. Retrospective free energy perturbation (FEP) calculations were performed for benzo[d]isoxazole derivatives, a series of known inhibitors with two potential binding modes derived from X-ray structures of other DAAO inhibitors. The good agreement between exptl. and computed binding free energies in only one of the hypothesized binding modes strongly support this bioactive conformation. Then, a series of 1-H-indazol-3-ol derivatives formerly not described as DAAO inhibitors was investigated. Binding geometries could be reliably identified by structural similarity to benzo[d]isoxazole and other well characterized series and FEP calculations were performed for several tautomers of the deprotonated and protonated compounds Deprotonated compounds are proposed to be the most important bound species owing to the significantly better agreement between their calculated and measured affinities compared to the protonated forms. FEP calculations were also used for the prediction of the affinities of compounds not previously tested as DAAO inhibitors and for a comparative structure-activity relationship study of the benzo[d]isoxazole and indazole series. Selected indazole derivatives were synthesized and their measured binding affinity towards DAAO was in good agreement with FEP predictions.
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Highly efficient and robust molecular ruthenium catalysts for water oxidation,
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