Purushottamachar Puranik - QSAR analysis of N-myristoyltransferase inhibitors: antifungal activity of benzofurans.

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      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/