QSAR studies of copper azamacrocycles and thiosemicarbazones: MM3 parameter development and prediction of biological properties.

ABSTRACT: Genetic algorithms (GA) were used to develop specific copper metal-ligand force field parameters for the MM3 force field, from a combination of crystallographic structures and ab initio calculations. These new parameters produced results in good agreement with experiment and previously reported copper metal-ligand parameters for the AMBER force field. The MM3 parameters were then used to develop several quantitative structure-activity relationship (QSAR) models. A successful QSAR for predicting the lipophilicity (log P(ow)) of several classes of Cu(II)-chelating ligands was built using a training set of 32 Cu(II) radiometal complexes and 6 simple molecular descriptors. The QSAR exhibited a correlation between the predicted and experimental log P(ow) with an r(2) = 0.95, q(2) = 0.92. When a

SUBMITTER: Wolohan P 

PROVIDER: S-EPMC2566539 | biostudies-literature | 2005 Aug

REPOSITORIES: biostudies-literature