Publication Details (including relevant citation information):
Med. Chem. Res., 2009, 18 (3), 206-220.
Benzofurans are a class of antifungal agents reported to act by selective inhibition of the N-myristoyltransferase (Nmt) enzyme in fungal cells. A three-dimensional quantitative structure–activity relationship (3D-QSAR) was performed on a series of 29 molecules to find correlation between various physicochemical descriptors and Nmt inhibition. QSAR equations were evaluated using a training set 24 molecules and an external test set of 5 molecules. The statistical quality of the QSAR models was evaluated using the parameters r 2, r cv2, and the r pred2 measure. The results obtained indicated that the enzyme inhibitory activity of benzofuran analogues strongly depends on structural factors as expressed by hydrogen-bond acceptors and spatial factors as expressed by the principle moment of inertia in the X (PMI_X) and Y directions (PMI_Y).
Address (URL): http://www.springerlink.com/content/552671341g561308/