Identification of selective ligands for human fibrin recognition using high-throughput docking

Ilaria Massarelli, Marcello Imbriani, Federica Chiellini, Emo Chiellini, Maria Banucci Anna

Research output: Contribution to journalArticlepeer-review

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 ligandscan 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 thediscovery of lead molecules for human fibrin recognition.

Original languageEnglish
Pages (from-to)824-832
Number of pages9
JournalJournal of molecular recognition : JMR
Volume24
Issue number5
DOIs
Publication statusPublished - Aug 2011

Keywords

  • Autodock
  • Fibrin
  • Fluorimetric assays
  • Virtual screening
  • ZINC database

ASJC Scopus subject areas

  • Molecular Biology
  • Structural Biology

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