A convenient and general method for the preparation of new 7-substituted 3-methyl - isoxazolo[5,4-e][1,2,4]triazepin-4-ones from 5-amino-3-methylisoxazole-4-carboxylic acid methylhydrazide and carbonyl compounds is described. The synthesized compounds exhibited immunosuppressive properties in the murine humoral immune response in vivo and the proliferative response of mouse splenocytes to mitogens. The X-ray structure of a representative compound is reported.
Theoretical calculations on 5-amino-3-methylisoxazole-4-carboxylic acid hydrazide Schiff base derivatives using Polarizable Continuum Model in order to account for water solvation effects are presented. The compounds studied exhibit biological (immunosuppressing or immunostimulating) activity, measured experimentally in various assays. The quantum chemical DFT calculations are used to obtain electronic descriptors of molecular structure. These descriptors, together with other physicochemical parameters, are used to derive quantitative relationships between the structure and the biological activity.
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