title: Development of predictive quantitative structure-activity relationship model and its application in the discovery of human leukotriene A4 hydrolase inhibitors.
abstract: BACKGROUND
  Human LTA4H catalyzes the conversion of LTA4 to LTB4 and plays a key role in innate immune responses. Inhibition of this enzyme can be a valid method in the treatment of inflammatory response exhibited through LTB4.
  
  
  CONCLUSIONS
  The quantitative structure-activity relationship (QSAR) models were developed using genetic function approximation and validated. A training set of 26 diverse compounds and their molecular descriptors were used to develop highly correlating QSAR models. A six-descriptor model explaining the biological activity of the training and test sets with correlation values of 0.846 and 0.502, respectively, was selected as the best model and used in a database screening of drug-like Maybridge database followed by molecular docking.
  
  
  CONCLUSIONS
  Based on the predicted potent inhibitory activities, expected binding mode and molecular interactions at the active site of hLTA4H final leads were selected as to be utilized in designing future hLTA4H inhibitors.
authors.affiliation: Division of Applied Life Science (BK21 Program), Systems & Synthetic Agrobiotech Center, Research Institute of Natural Science, Plant Molecular Biology & Biotechnology Research Center, Gyeongsang National University, 501 Jinju-daero, Gazwa-dong, Jinju 660-701, Republic of Korea.
authors.forename: Sundarapandian
authors.initials: S
authors.lastname: Thangapandian
authors.forename: Shalini
authors.initials: S
authors.lastname: John
authors.forename: Minky
authors.initials: M
authors.lastname: Son
authors.forename: Venkatesh
authors.initials: V
authors.lastname: Arulalapperumal
authors.forename: Keun Woo
authors.initials: KW
authors.lastname: Lee
mesh_terms: D055808:Drug Discovery; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D004851:Epoxide Hydrolases / Q000037:antagonists & inhibitors*; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D004851:Epoxide Hydrolases; C043134:leukotriene A4 hydrolase