Quantitative Structure–Activity Relationships of Drugs by John G. Topliss (Eds.)

By John G. Topliss (Eds.)

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1 log PC = - 2 1 . 20 The equation is hyperbolic and, of course, does not allow a physicochemical interpretation. But as the authors point out, the equation is sharp enough to allow at least interpolative prediction. One form of predic­ tion is that the contributions of a methyl, chloro, or bromo group to ac­ tivity will all be equal, and this is borne out by inspection of the data. An interesting aspect of Eq. (9) is that it indicates how such features as chain 2. Synthetic Antiinfective Agents 33 branching or adjacency of atoms would influence activity inasmuch as these features are reflected in the magnitude of χ.

38). Using the F r e e - W i l s o n method, G values were derived for contributions of 12 different R substituents, 9 dif­ ferent R , and 13 different R . The analysis, though significant only at the 1 2 3 Ο ( XXVIII XXIX 5% level, was very useful in predicting a more potent analog that other­ wise would not have been made. Although all included compounds having R = C O C H had only modest activity, the analysis revealed an unexpec­ tedly large G value for this substituent. It had previously been recognized that the substituent R = C H O H imparted high activity, so if the additivity assumptions of the F r e e - W i l s o n model still held, it was predictable that the derivative with 2-CH OH and 3-COCH should be very potent.

Hence the conclusions by QSAR that benzyl alcohols react via free radi­ cals may be in error. R R 5. 4-Hydroxybenzoate Esters Esters of 4-hydroxybenzoic acid (parabens) are widely used as preser­ vatives. They have a broad spectrum of antimicrobial activity, which probably involves damage to the cell membrane. A number of QSAR studies support the view that the cell membrane is the sensitive site. Hansch and Lien (65) derived Eq. (16) for inhibition of Candida al­ bicans by compounds VIII (X = H, R = methyl to heptyl).

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