Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators |
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Authors: | Tomasz Magdziarz Pawel Mazur Jaroslaw Polanski |
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Institution: | (1) Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL-40–006 Katowice, Poland |
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Abstract: | Comparative molecular surface analysis (CoMSA) with robust IVE-PLS variable elimination if tested for the benchmark CBG steroid
series provides highly predictive RI 3D QSAR models, but failed however to model the activity of sulforaphane (SP) activators
of quinone reductase. The application of the SP poses obtained from multipose molecular docking to model the RD IVE-PLS CoMSA
resulted in a predictive form. This model indicated lipophilic potential as the activity determinant. The individual molecular
surface areas of the highest contribution to the SP activity was identified and visualized by CoMSA contour plots. |
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Keywords: | Comparative molecular surface analysis CoMSA IVE-PLS Receptor dependent 3D QSAR Reductase activators Sulforaphane |
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