title: Identification of selective ligands for human fibrin recognition using high-throughput docking.
abstract: The ultimate aim of this study is to identify new molecules that are able to recognize polymerized fibrin, which is the main component of a thrombus. These selective ligands can be exposed on the surface of particular nanoparticles used for the targeted delivery of fibrinolytic drugs. The targeted delivery of these drugs is expected to help to keep under control the severe side effects which can occur if the drugs are administered systemically. The study focuses on the application of high-throughput docking methods used to screen a library of thousands of commercial compounds. The aim was to identify molecules that are potentially capable of interacting with the human fibrin γ(312-324) epitope. The best scoring compounds were purchased and tested through fluorimetric assays in order to estimate their affinity toward fibrin. The results show that the protocol proposed here for identifying new compounds of interest may provide a valuable contribution to the discovery of lead molecules for human fibrin recognition.
authors.affiliation: UdR INSTM, Department of Pharmaceutical Sciences, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.
authors.forename: Ilaria
authors.initials: I
authors.lastname: Massarelli
authors.forename: Marcello
authors.initials: M
authors.lastname: Imbriani
authors.forename: Federica
authors.initials: F
authors.lastname: Chiellini
authors.forename: Emo
authors.initials: E
authors.lastname: Chiellini
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Bianucci
mesh_terms: D016208:Databases, Factual; D000939:Epitopes / Q000737:chemistry* / Q000378:metabolism*; D005337:Fibrin / Q000737:chemistry* / Q000378:metabolism*; D005470:Fluorometry; D006801:Humans; D015394:Molecular Structure; D011485:Protein Binding
chemical_list: D000939:Epitopes; D005337:Fibrin