title: Synthesis and in-silico studies of some diaryltriazole derivatives as potential cyclooxygenase inhibitors.
abstract: The synthesis of several 4-phenyl-5-pyridin-4-yl-2,3-dihydro-3H-1,2,4-triazole-3-thiones possessing N-2 Mannich bases or S-alkyl substituents, is reported. Several of them exhibited a low nanomolar COX enzyme inhibition activity. Most of the compounds showed inhibition of edema was similar to that evoked by celocoxib in animal model. Molecular docking studies of the compounds into the binding sites of COX-1 and COX-2 allowed us to shed light on the binding mode of these novel COX inhibitors.
authors.affiliation: Kayyali's Chair, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh, 11451, Saudi Arabia. dhna_2001@hotmail.com
authors.forename: Awwad A
authors.initials: AA
authors.lastname: Radwan
authors.forename: Kamal E H
authors.initials: KE
authors.lastname: elTahir
mesh_terms: D000818:Animals; D051545:Cyclooxygenase 1 / Q000378:metabolism; D051546:Cyclooxygenase 2 / Q000378:metabolism; D016861:Cyclooxygenase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D004195:Disease Models, Animal; D004487:Edema / Q000188:drug therapy / Q000201:enzymology; D008297:Male; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D051381:Rats; D017207:Rats, Sprague-Dawley; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology
chemical_list: D016861:Cyclooxygenase Inhibitors; D014230:Triazoles; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2