A QSAR study on inhibitory activities of 1-phenylbenzimidazoles against the platelet-derived growth factor receptor.
Bioorganic & medicinal chemistry 2004 Aug 1; 12(15):4009-15
Zhong C C, He J J, Xue C C, Li Y Y
Department of Chem. Eng., Key Lab for Nanomaterials of Ministry of Education, PO Box 100, Beijing University of Chemical Technology, Beijing 100029, China. zhongcl@mail.buct.edu.cn
A quantitative structure-activity relationship (QSAR) study on inhibitory activities of 1-phenylbenzimidazoles against the platelet-derived growth factor receptor (PDGFR) was carried out in this work, and a QSAR model was developed. It gives an r2 of 0.78 for the training set of 55 active compounds, and an r2 of 0.75 for the test set of 24 active compounds. The new model was further applied to predict inhibitory activities of additional 44 inactive compounds, and very good agreement with experimental observations was obtained. The new model requires only variable connectivity indices and two position indices as input parameters, which is simple and easy to apply. The new model is useful for developing new anticancer drugs, which also demonstrates that the recently developed variable connectivity indices are very useful structural descriptors in the QSAR studies in the fields of pharmaceutics and biochemistry.