Magdziarz Tomasz, Mazur Pawel, Polanski Jaroslaw
Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL-40-006 Katowice, Poland.
J Mol Model. 2009 Jan;15(1):41-51. doi: 10.1007/s00894-008-0373-1. Epub 2008 Oct 21.
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.
对基准CBG类固醇系列进行测试时，采用稳健的IVE-PLS变量消除法的比较分子表面分析（CoMSA）提供了具有高度预测性的RI 3D QSAR模型，但未能对萝卜硫素（SP）醌还原酶激活剂的活性进行建模。将多姿态分子对接获得的SP姿态应用于对RD IVE-PLS CoMSA进行建模，得到了一种预测形式。该模型表明亲脂性潜力是活性决定因素。通过CoMSA等高线图识别并可视化了对SP活性贡献最大的各个分子表面积。
