By F. Darvas
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Extra info for Chemical Structure-Biological Activity Relationships: Quantitative Approaches: Proceedings of the 3rd Congress of the Hungarian Pharmacological Society, Budapest, 1979
We have found that the activation of fibrinolysis and inhibition of denaturation 21 of serum albumin depended predominantly on the lipophilicity, whereas the stabilization of erythrocyte membrane was influenced also by the electronic and, incidentally, by the steric effects of substituents. From these activities the latter is a suitable indicator of an antiinf,ammatory effect. The results of regression analysis of stabilizing activity of cinnamic and /3--aryl-n-butyric acids were used for syntheses of more potent antiinflammatory benzyloxyarylacetic acids.
We are perhaps more realistic when we consider prediction results according to activities and not to compounds. Even in this case the success rate is as high as 67%. The detailed evaluation is summarized in Table I. BEL FREE method Having started out from a real model and having obtained acceptable statistical parameters, our equation will be applicable for both explaining structure-activity relationships and predicting biological activity. If our model results in more than one equation having good statistical parameters, we have to select the one which seems to be the most appropriate for predicting the activity of the compound in question.
The FW equation estimated the 3-F, 4-102 derivative (VI) as a highly active compound. It turned out to be the best in the whole series and 5 of the 8 activities equalled or surpassed the predicted ones (9). 4. The cycloalkanolethers developed in a project of EGYT Pharmacochemical Works were distant analogues of bencyclane and showed e. g. antiserotonin, motility-increasing, anticonvulsive and antiinflammatory activities. The structure-activity relationships of the 10 compounds in the series (VII) with three substituent positions could advantageonsly be studied by the FW method.