Synthesis and in silico biological activity evaluation of new N-substituted pyrazolo-oxazin-2-one systems.
Cyclisation of pyrazolo-beta-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.
Benaamane
Nora
N
Faculty of Chemistry, University of Sciences and Technology Houari Boumédiène, Algiers, Algeria.
Nedjar-Kolli
Bellara
B
Bentarzi
Yamina
Y
Hammal
Lamouri
L
Geronikaki
Athina
A
Eleftheriou
Phaedra
P
Lagunin
Alexey
A
D000818:Animals; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry*; D006801:Humans; D011451:Prostaglandin-Endoperoxide Synthases / Q000737:chemistry*; D011720:Pyrazoles / Q000138:chemical synthesis / Q000737:chemistry*; D012984:Software; D013329:Structure-Activity Relationship
D016861:Cyclooxygenase Inhibitors; D011720:Pyrazoles; C031280:pyrazole; D011451:Prostaglandin-Endoperoxide Synthases