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INNOVATION

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65

INNOVATION
IC50 15 n11. , 12
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ABSTRACT
Biomolecular NMR in Discovery and
Design of Bioactive Compounds
Natalia Tsami, Athanassios Papakyriakou,
Athanassios Galanis, Georgios .
Spyroulias & Paul Kordopatis
Department of Pharmacy, University of
Patras, GR-26500
NMR Spectroscopy has been proved a
powerful tool for studying the structure
of molecules in solution and the
determination of their threedimensional structure. It has also been
a valuable technique to monitor
dynamics of molecules in solutions and
interactions between biomac romolecules and various ligands. A
major advantage of biomolecular NMR
spectroscopy in drug discovery and
design is its ability to detect ligand

Kd=Ko/Kon=[] []/[
Kon
Ko

A
A

3. NMR . ()
(), NMR .
Kd: - , Kon: - , []: , NOE: nuclear Overhauser effect, []: .

binding even for compounds with weak

affinities. Methods for detecting
binding fall into two main categories:
those that monitor NMR signals from
the protein, such as chemical-shift
mapping, and those that monitor the
ligand, which exploit the large
differences in the rates of rotational
motions of a small molecule in the free

relative to bound-state. Additionally,

the synergistic action of biomolecular
NMR and Molecular Modeling protocols
have set an integrated platform for
drug design and discovery in academia
and industry. This article highlights the
principal NMR-based strategies for
discovery, screening and design of
bioactive compounds.

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