HALOPHORE

Development of Reporter Tools for an Improved Understanding of Pharmacophore–Protein–Interaction

Coordinatore	GOETEBORGS UNIVERSITET    more  Organization address address: VASAPARKEN city: GOETEBORG postcode: 405 30 contact info Titolo: Dr. Nome: Annika Cognome: Bergman Email: send email Telefono: 46317866473 Fax: +46 31 7864355
Nazionalità Coordinatore	Sweden [SE]
Totale costo	174˙016 €
EC contributo	174˙016 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2011-IEF
Funding Scheme	MC-IEF
Anno di inizio	2012
Periodo (anno-mese-giorno)	2012-04-15   -   2014-04-14

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	GOETEBORGS UNIVERSITET  Organization address address: VASAPARKEN city: GOETEBORG postcode: 405 30 contact info Titolo: Dr. Nome: Annika Cognome: Bergman Email: send email Telefono: 46317866473 Fax: +46 31 7864355	SE (GOETEBORG)	coordinator	174˙016.80

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 Obiettivo del progetto (Objective)

'Halogen bonding is an electron density donation-based weak interaction that has so far almost exclusively been investigated in computational and crystallographic studies. It shows high similarities to hydrogen bonding; however, its applicability for molecular recognition processes long remained unappreciated and has not been thoroughly explored.

The main goals of this project are (1) to develop halogenated reporter compounds, using these (2) to perform the first ever systematic physicochemical study of halogen bonding in solutions, and (3) to apply the gained knowledge in structural biology through elucidation of the pharmacophore binding site of native proteins.

Halogenated, paramagnetic, organometallic reporter compounds will be prepared using solution-phase organic synthesis. They will first be studied on small, well-designed organic model systems providing halogen bond donor and acceptor sites, mimicking those involved in the binding of pharmacophores to proteins and subsequently be used to investigate weak, protein-ligand interactions.The role of the participating halogen atom, the nature of the electron donors (N, O, S; n- and p-donors) and the influence of the environment (i.e. solvent) on the interaction, will be investigated. In this process NMR techniques will utilize paramagnetic effects and permit simultaneous characterization of bond strength and geometry of weak intermolecular complexes. It will be exploited to gain an atomic level understanding of anaesthesia with proteins involved in cellular calcium regulation. This in turn is of direct clinical relevance by providing a long-sought understanding of the disease malignant hyperthermia.

In the proposed project I wish to combine my knowledge in chemistry, organometallic and physical chemistry to provide new theoretical insights in molecular recognition processes, to apply these for the understanding of pharmacophore–protein–Interaction and thereby give the basis for advances in drug developent.'