title: Nectandra amazonum-derived flavonoids as COX-1 inhibitors: in vitro and docking studies.
abstract: The ability of eleven known flavonoids isolated from Nectandra amazonum (Lauraceae) was tested for in vitro PGHS (COX) inhibition. All test compounds exhibited a dose dependent activity at different levels, exhibiting selectivity towards COX-I inhibition. Autodock Vina was used to dock the compound structures within the active site of the PGHS-1 (PDB: 3N8V). In vitro results showed that chalcone and dihydrochalcone-related compounds exhibited reasonable inhibitory properties (IC50: 1.56-36.5 microM), with good correlation with docking results. Argl20 (or Tyr355) and Ser530 were found to be the key residues to dock the most active flavonoids, indicating such interaction might interfere with the formation of prostaglandin H2 in the active site of COX-I.
authors.forename: Iván Daniel
authors.initials: ID
authors.lastname: Valdés-Barrera
authors.forename: Luis Enrique
authors.initials: LE
authors.lastname: Cuca-Suarez
authors.forename: Ericsson David
authors.initials: ED
authors.lastname: Coy-Barrera
mesh_terms: D001665:Binding Sites; D051545:Cyclooxygenase 1 / Q000737:chemistry*; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D005419:Flavonoids / Q000494:pharmacology*; D019770:Lauraceae / Q000737:chemistry*; D008958:Models, Molecular; D062105:Molecular Docking Simulation
chemical_list: D016861:Cyclooxygenase Inhibitors; D005419:Flavonoids; D051545:Cyclooxygenase 1