QSAR of Novel Hydroxyphenylureas as Antioxidant Agents
Omar Deeb, Khairia M. Youssef, Bahram Hemmateenejad · QSAR & Combinatorial Science · 2007
Abstract A set of descriptors consisting of quantum, chemical, and topological descriptors has been used for modeling the activity of novel hydroxyphenylureas to scavenge Free Radicals (FRs) produced by Peripheral Multinuclear Neutrophil Cells (PMNs) expressed as the rate of change per unit added volume of FR (Kapp min−1). Simple as well as multiple regressions have indicated that PW2 (Path\Walk‐2‐Randic Shape Index) is the most dominating parameter to be used in modeling Kapp. Excellent results are obtained in multiparametric regressions. The results are critically discussed using a variety of statistical parameters. The models are validated using Leave‐One‐Out (LOO) and Leave‐Group‐Out (LGO) crossvalidation, external test set, and chance correlation.