3D-QSAR studies of chromone derivatives as iron-chelating agent

Abstract

The metal-chelating activity of a series of 48 chromone compounds, evaluated by ferrous (Fe2+) chelating test, were subjected to 3D-QSAR studies using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The best CoMFA model obtained from HF/6-31G*geometry optimization and field fit alignment gave cross-validated r2(q2) = 0.582, non-cross-validated r2= 0.975. The best CoMSIA model gave q2= 0.617, non-cross-validated r2= 0.917. The resulted CoMFA and CoMSIA contour maps proposed the Fe2+-chelating sites of chromone compounds compared with those of quercetin. © 2013 Springer Science+Business Media New York.