Nuclear Quadrupole Resonance spectroscopy in studies of biologically active molecular systems - a review

The main idea of this work was to give an overview of the NQR capabilities in the search for a correlation between electronic structure and biological activity of certain compounds, mainly drugs. A correlation between the parameters characterising biological activity and the NQR spectral parameters describing chemical properties of a given compound, permits drawing conclusions on biological effectiveness of compounds from a certain group. The quadrupole coupling constants, which are very well correlated with atomic charges, can be treated as descriptors in QSAR. The information inferred from NQR study on local electron density distribution together with analysis of charge distribution, provides excellent means for determination of reactive sites and hence, can indicate possible promising directions to be followed in drugs design. (c) 2005 Elsevier B.V. All rights reserved.