【标题】Quantitativestructure-activity relationships for enzymatic activity ofchloroperoxidase on metabolizing organophos- phorus pesticides.

【期刊】QSAR& Combinatorial Science

【第一作者】卢桂宁

【摘要】QuantitativeStructure-Activity Relationship (QSAR) is a powerful approach forpredicting activities of organic pollutants with their structuredescriptors. This study reports QSAR models for predicting enzymaticactivity of chloroperoxidase on metabolizing selectedOrganophosphorus Pesticides (OPPs). We used ten quantum chemicaldescriptors computed with ab initio method at HF/6-31G(d) level andPartial Least Squares (PLS) analysis with optimizing procedure forgenerating QSAR models. The correlation coefficient of the optimalmodel was 0.918, and the fitting results showed that it had highfitting precision and good predicting ability. The PLS assistantanalysis indicated that the atomic charges of sulfur and phosphorusatoms in the S=P bond of an OPP molecule were important in governingthe enzymatic activity and the molecular dipole moment also had someeffect on the enzymatic activity. It was found that OPPs with highabsolute values of atomic charges on the sulfur and phosphorus atomstended to be metabolized faster, whereas OPPs with stronger polaritytended to be metabolized slower by chloroperoxidase. The optimalmodel was used to predict the enzymatic activity of two OPPs and theresults appeared to be reasonable.

【文章链接】https://doi.org/10.1002/qsar.200530176