title: New inhibitors of 5-lipoxygenase catalytic activity based on 2-(3-methylphenyl)propanoic acid and 4-substituted morpholine derivatives.
abstract: New potential inhibitors of 5-lipoxygenase (5-LOX) based on the structure of 2-(3-benzoylphenyl)propanoic acid (an active component of the nonsteroidal antiinflammatory drug Ketoprofen) were designed using the SARD-21 program. The docking of these compounds in the active site of 5-LOX suggested that seven compounds can interact with this enzyme. Two of them can also be dual inhibitors of 5-LOX and two isoforms of cyclooxygenase.
authors.affiliation: Bashkir State University, Faculty of Chemistry, Ufa, 450076, Russia. gerchikov@inbox.ru.
authors.forename: V R
authors.initials: VR
authors.lastname: Khayrullina
authors.forename: I A
authors.initials: IA
authors.lastname: Taipov
authors.forename: A V
authors.initials: AV
authors.lastname: Veselovsky
authors.forename: D S
authors.initials: DS
authors.lastname: Shcherbinin
authors.forename: A Ya
authors.initials: AY
authors.lastname: Gerchikov
mesh_terms: D001094:Arachidonate 5-Lipoxygenase / Q000378:metabolism*; D055162:Biocatalysis / Q000187:drug effects; D004789:Enzyme Activation / Q000187:drug effects; D006801:Humans; D016859:Lipoxygenase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D015394:Molecular Structure; D009025:Morpholines / Q000737:chemistry* / Q000494:pharmacology*; D011422:Propionates / Q000737:chemistry / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: C000595294:2-(3-methylphenyl)propanoic acid; D016859:Lipoxygenase Inhibitors; D009025:Morpholines; D011422:Propionates; D001094:Arachidonate 5-Lipoxygenase