The 3-D QSAR/CoMFA color contour maps for COX I (A) and COX II (B).

Abstract

<p>Note that quercetin was shown in the ball and stick format inside the field for demonstration. Oxygen, carbon, and hydrogen atoms are colored in red, gray, and blue, respectively. The contours of the steric maps are shown in yellow and green, and those of the electrostatic maps are shown in red and blue. Green contours indicate regions where a relatively bulkier substitution would increase the COX activity, whereas the yellow contours indicate areas where a bulkier substituent would decrease the COX activity. The red contours are regions where a negative-charged substitution likely would increase the COX activity whereas the blue contours showed areas where a negative-charged substitution would decrease the COX activity. Bioflavonoids with a higher ability to activate the COX enzymes are correlated with: (<b><i>i</i></b>) more bulkier substitute near green; (<b><i>ii</i></b>) less bulkier substitute near yellow; (<b><i>iii</i></b>) less negative charge near blue; and/or (<b><i>iv</i></b>) more negative charge near red. The figure in the lower panel shows the 90° rotation around the <i>x</i>-axis of the figure shown in the upper panel.</p

    Similar works

    Full text

    thumbnail-image

    Available Versions