Lausanne, Switzerland, March 5 - 9, 2000.
LogP 2000 - The second LogP Symposium

Correlation of Inhibition Constants for HIV-1 Protease and Viral Replication

Alanas Petrauskas and Remigijus Didziapetris

Inhibition constants of wild-type HIV-1 protease (LogKi) and whole-cell viral replication (LogIC90) for 200 cyclic urea inhibitors were correlated with LogP, MV, MR, 3D-geometry and H-bonding parameters. Both Ki and IC90 produced best correlations with 3D-geometry and H-bonding parameters. 3D-parameters have similar significance for both Ki and IC, whereas H-bonding parameter has much greater significance for IC than Ki. Based on these results, additive fragmental increments for estimating new Ki and IC constants have been derived. The accuracy of estimated constants is comparable to experimental, but the proposed calculation method is limited to inhibitors similar to the training set.

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