title: Development of 3D-QSAR models for 5-lipoxygenase antagonists: chalcones.
abstract: 5-Lipoxygenase inhibitors are of current interest for asthma therapy and inflammatory diseases. In order to identify the essential structural and physicochemical requirements in terms of common biophoric sites (pharmacophore) and secondary sites for binding and interacting with 5-lipoxygenase, a series of 51 compounds of chalcones has been used for the development of 3D-QSAR models on APEX-3D expert system. Among several models, the two models have been identified with the statistical criteria R(2)>0.75, Chance <0.001 and Match >0.7. Both the models (nos 1 and 2) with three biophoric sites and four secondary sites, showed very good correlation (r>0.9) between the observed and calculated or predicted activities.
authors.affiliation: Department of Pharmacy, S.G.S.I.T.S., Indore, India.
authors.forename: M
authors.initials: M
authors.lastname: Arockia Babu
authors.forename: Neeraj
authors.initials: N
authors.lastname: Shakya
authors.forename: Philip
authors.initials: P
authors.lastname: Prathipati
authors.forename: S G
authors.initials: SG
authors.lastname: Kaskhedikar
authors.forename: Anil K
authors.initials: AK
authors.lastname: Saxena
mesh_terms: D000975:Antioxidants / Q000737:chemistry; D001665:Binding Sites; D002599:Chalcone / Q000737:chemistry* / Q000494:pharmacology*; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D020128:Inhibitory Concentration 50; D016859:Lipoxygenase Inhibitors; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000975:Antioxidants; D004791:Enzyme Inhibitors; D016859:Lipoxygenase Inhibitors; D002599:Chalcone