Synthesis and in silico biological activity evaluation of new N-substituted pyrazolo-oxazin-2-one systems

Cyclisation of pyrazolo-β-enaminones 3 readily obtained from 4-aceto acetyl pyrazol 2 with triphosgene led to the formation of N-substituted pyrazolo-1,3-oxazin-2-ones 4 in good yields. Estimation of pharmacotherapeutic potential, possible molecule mechanisms of action, toxic/side effects and interaction with drug-metabolizing enzymes were made for synthesised compounds on the basis of prediction of activity spectra for substances (PASS) prediction results and their analysis by PharmaExpert software. COX inhibition predicted by PASS was confirmed by experimental evaluation.

Eleven N-substituted pyrazolo-1,3-oxazin-2-ones were synthesised and their biological activity spectra were predicted by computer program PASS. COX-1 inhibitory activity of the compounds was confirmed by experimental data.Figure optionsDownload as PowerPoint slide