title: Synthesis and in silico biological activity evaluation of new N-substituted pyrazolo-oxazin-2-one systems.
abstract: 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.
authors.affiliation: Faculty of Chemistry, University of Sciences and Technology Houari Boumédiène, Algiers, Algeria.
authors.forename: Nora
authors.initials: N
authors.lastname: Benaamane
authors.forename: Bellara
authors.initials: B
authors.lastname: Nedjar-Kolli
authors.forename: Yamina
authors.initials: Y
authors.lastname: Bentarzi
authors.forename: Lamouri
authors.initials: L
authors.lastname: Hammal
authors.forename: Athina
authors.initials: A
authors.lastname: Geronikaki
authors.forename: Phaedra
authors.initials: P
authors.lastname: Eleftheriou
authors.forename: Alexey
authors.initials: A
authors.lastname: Lagunin
mesh_terms: 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
chemical_list: D016861:Cyclooxygenase Inhibitors; D011720:Pyrazoles; C031280:pyrazole; D011451:Prostaglandin-Endoperoxide Synthases