Biomimetic catecholase activities by prepared in-situ complexes: Development of a quantitative structure-properties relationship (QSPR)

In this study we worked on a series of the in-situ prepared complexes with ligand and copper metal salts regarding the catecholase reaction activities. the objective is to find a correlation between the structure and the catalytic properties. these were determined by combining dft and qsar results. this study was conducted using the principal component analysis (pca) method,the multiple linear regression method (mlr),the nonlinear regression (rnlm) and the artificial neural network (ann). we accordingly propose a quantitative model,and we interpret the activity of the compounds relying on the multivariate statistical analysis. this study shows that the prediction results were in excellent agreement with the experimental value.