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 journalArticle

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

Fingerprint

Fibrin
Ligands
Fibrinolytic Agents
Pharmaceutical Preparations
Nanoparticles
Libraries
Epitopes
Thrombosis

Keywords

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

ASJC Scopus subject areas

  • Molecular Biology
  • Structural Biology

Cite this

Identification of selective ligands for human fibrin recognition using high-throughput docking. / Massarelli, Ilaria; Imbriani, Marcello; Chiellini, Federica; Chiellini, Emo; Anna, Maria Banucci.

In: Journal of molecular recognition : JMR, Vol. 24, No. 5, 08.2011, p. 824-832.

Research output: Contribution to journalArticle

Massarelli, Ilaria ; Imbriani, Marcello ; Chiellini, Federica ; Chiellini, Emo ; Anna, Maria Banucci. / Identification of selective ligands for human fibrin recognition using high-throughput docking. In: Journal of molecular recognition : JMR. 2011 ; Vol. 24, No. 5. pp. 824-832.
@article{410667bd67eb4e3b9800d27a6a073b18,
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 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.",
keywords = "Autodock, Fibrin, Fluorimetric assays, Virtual screening, ZINC database",
author = "Ilaria Massarelli and Marcello Imbriani and Federica Chiellini and Emo Chiellini and Anna, {Maria Banucci}",
year = "2011",
month = "8",
doi = "10.1002/jmr.1122",
language = "English",
volume = "24",
pages = "824--832",
journal = "Journal of Molecular Recognition",
issn = "0952-3499",
publisher = "John Wiley and Sons Ltd",
number = "5",

}

TY - JOUR

T1 - Identification of selective ligands for human fibrin recognition using high-throughput docking

AU - Massarelli, Ilaria

AU - Imbriani, Marcello

AU - Chiellini, Federica

AU - Chiellini, Emo

AU - Anna, Maria Banucci

PY - 2011/8

Y1 - 2011/8

N2 - 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.

AB - 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.

KW - Autodock

KW - Fibrin

KW - Fluorimetric assays

KW - Virtual screening

KW - ZINC database

UR - http://www.scopus.com/inward/record.url?scp=79959940258&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79959940258&partnerID=8YFLogxK

U2 - 10.1002/jmr.1122

DO - 10.1002/jmr.1122

M3 - Article

C2 - 21812056

AN - SCOPUS:79959940258

VL - 24

SP - 824

EP - 832

JO - Journal of Molecular Recognition

JF - Journal of Molecular Recognition

SN - 0952-3499

IS - 5

ER -