Inscriere cercetatori

Toward a More Realistic QSAR Approach to Predicting Metal Toxicity

Domenii publicaţii > Biologie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Lepadatu, C., Enache M., Walker, J.D.

Editorial: QSAR Comb. Sci., 28 (5), p.520-525, 2008.


The subject of this paper is to present molecular descriptors representing the electronegativity
of OMO (occupied molecular orbital) and UMO (unoccupied molecular orbital)
quantum molecular states that could be used to obtain information on the mechanism of
electron transfer between metal compound and biological receptor. The molecular
descriptors that were used suggested that the (s,p) and (dN) metal ions have different
mechanisms of interaction with the receptor. This result explains why the correlation
activity – descriptor is rather poor or practically does not exist when all metal ions are
analyzed together (irrespective of their valence shell). Since this interaction is the last
event of the long chain of processes of the metal ion up to the biological target, such
molecular descriptors could be used together with other descriptors in QSAR models for
prediction of biological activity.

Cuvinte cheie: Molecular electronegativity, Metal ions, Toxicity, Sunflower