title: Design, synthesis and molecular docking of some new 1,2,4-triazolobenzimidazol-3-yl acetohydrazide derivatives with anti-inflammatory-analgesic activities.
abstract: The present work describes the synthesis and evaluation of some new acetohydrazones, 1,3,4-oxadiazoles and 1,2,4-triazoles of 1,2,4-triazolo[1,5-a]benzimidazole as anti-inflamm atory-analgesic agents. Structure elucidation of these compounds was confirmed by IR, (1)H NMR, and mass spectrometry along with elemental microanalyses. Most compounds exhibited significant anti-inflammatory activity in comparison to indomethacin. Further, some compounds were tested for their analgesic effects where two compounds showed results comparable to indomethacin at 4 h interval. The most active anti-inflammatory and analgesic compounds (4c and 11a) were examined on gastric mucosa and didn't show any gastric ulcerogenic effect compared with the reference indomethacin. Moreover, LD50 of compounds (4c and 11a) were determined in mice; they were found non toxic up to 240 and 300 mg/kg (i.p.). Also, docking simulation of some compounds into COX active sites was studied.
authors.affiliation: Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Assiut University, Assiut, 71526, Egypt.
authors.forename: Anber F
authors.initials: AF
authors.lastname: Mohammed
authors.forename: Samia G
authors.initials: SG
authors.lastname: Abdel-Moty
authors.forename: Mostafa A
authors.initials: MA
authors.lastname: Hussein
authors.forename: Abdel-Alim M
authors.initials: AA
authors.lastname: Abdel-Alim
mesh_terms: D000700:Analgesics / Q000138:chemical synthesis* / Q000378:metabolism / Q000627:therapeutic use; D000818:Animals; D000893:Anti-Inflammatory Agents / Q000138:chemical synthesis* / Q000378:metabolism / Q000627:therapeutic use; D001562:Benzimidazoles / Q000138:chemical synthesis* / Q000378:metabolism / Q000627:therapeutic use; D015195:Drug Design; D004487:Edema / Q000188:drug therapy / Q000473:pathology; D008297:Male; D051379:Mice; D062105:Molecular Docking Simulation / Q000379:methods*; D010146:Pain / Q000188:drug therapy / Q000473:pathology; D011485:Protein Binding / Q000502:physiology; D051381:Rats; D013329:Structure-Activity Relationship; D014230:Triazoles / Q000138:chemical synthesis* / Q000378:metabolism / Q000627:therapeutic use
chemical_list: D000700:Analgesics; D000893:Anti-Inflammatory Agents; D001562:Benzimidazoles; D014230:Triazoles; C045575:1,2,4-triazole; C031000:benzimidazole