QSAR modeling of thalidomide analogs as antiangiogenic and prostate cancer inhibitor using AM1 calculations

Abstract

Quantitative structure activity relationship studies have been made on thalidomide analogues acting as dual inhibitors of angiogenesis and prostrate cancer using a combination of various electronic, thermodynamic and spatial descriptors. The QSAR studies show that the presence of fluorine atom is essential for both activities. LUMO and partition coefficient play a significant role in antiangiogenic activity while repulsive energy and molar refractivity contribute to anticancer activity. The correlation of inhibitory activity with charge density at 6th, 8th and 16th position of template implies electronic interaction of the molecule with receptor site.