title: Templates for design of inhibitors for serine proteases: application of the program DOCK to the discovery of novel inhibitors for thrombin.
abstract: The program DOCK was used to search for novel inhibitors for alpha-thrombin. Four among the top twelve best scoring compounds from the Cambridge Structural Data Base inhibited this enzyme, and three of them inhibited alpha-thrombin in a competitive mode. These molecules are expected to serve as general templates for structural elaboration in targeting diverse serine proteases for selective inhibition.
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, MI 48202-3489, USA.
authors.forename: I
authors.initials: I
authors.lastname: Massova
authors.forename: P
authors.initials: P
authors.lastname: Martin
authors.forename: A
authors.initials: A
authors.lastname: Bulychev
authors.forename: R
authors.initials: R
authors.lastname: Kocz
authors.forename: M
authors.initials: M
authors.lastname: Doyle
authors.forename: B F
authors.initials: BF
authors.lastname: Edwards
authors.forename: S
authors.initials: S
authors.lastname: Mobashery
mesh_terms: D001665:Binding Sites; D016208:Databases, Factual; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D015842:Serine Proteinase Inhibitors / Q000138:chemical synthesis*; D012984:Software; D013698:Templates, Genetic; D013917:Thrombin / Q000037:antagonists & inhibitors*
chemical_list: D015842:Serine Proteinase Inhibitors; D013917:Thrombin