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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer-Verlag

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10.1002/dc.2840090620

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0948-5023

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Quantitative structureactivity relationship by Co

Authors: Speranta Avram Cristian Bologa MariaLuiza Flonta
Publish Date: 2005/02/16
Volume: 11, Issue: 2, Pages: 105-115
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Abstract

3DQSAR studies using the Comparative Molecular Field Analysis CoMFA methodology were conducted to predict the inhibition constants Ki and the inhibitor concentrations IC90 of 127 symmetrical and unsymmetrical cyclic urea and cyclic cyanoguanidine derivatives containing different substituent groups such as benzyl isopropyl 4hydroxybenzyl ketone oxime pyrazole imidazole triazole and having antiHIV1 protease activities A significant crossvalidated correlation coefficient q2 of 063 and a fitted correlation coefficient r2 of 070 were obtained indicating that the models can predict the antiprotease activity from poorly to highly active compounds reliably The best predictions were obtained for XV643 predicted log 1/Ki=986 a 35dimethoxybenzyl cyclic urea derivate molec60 predicted log 1/Ki=857 and a benzyl cyclic urea derivate molec 61 predicted log 1/IC90=687 Using the CoMFA method we also predicted the biological activity of 14 cyclic urea derivatives that inhibit the HIV1 protease mutants V82A V82I and V82F The predicted biological activities of the i XNO63 inhibitory activity on the mutant HIV1 PR V82A ii SB570 inhibiting the mutant HIV1 PR V82I and also iii XV652 during the interaction with the mutant HIV1 PR V82F were in good agreement with the experimental valuesFigure Stereoview of the contour plots of the CoMFA steric and electrostatic fields The favorable indicated by blue polyhedra and unfavorable represented by red polyhedra electrostatic areas and also the favorable shown by green polyhedra and unfavorable shown by yellow polyhedra steric areas formed around the most active molecule 6a


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