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Updated: Aug 15, 2026

Differential Effects of Lipid-lowering Drugs in Modulating Morphology of Cholesterol Particles
Published on: November 10, 2017
3D QSAR study of hypolipidemic asarones by comparative molecular surface analysis
Tomasz Magdziarz1, Bozena Lozowicka, Rafał Gieleciak
1Department of Organic Chemistry, Institute of Chemistry, University of Silesia, Katowice, Poland.
Abstract:
Three-dimensional quantitative structure-activity relationship (3D QSAR) modeled for alpha-asarone derivatives using the comparative molecular surface analysis (CoMSA) allowed us to reveal a correlation between the activity of these compounds and the electrostatic potential at the molecular surface. The grid formalism (s-CoMSA) allowed us to indicate a pharmacophore that is of key importance for compound activity. The CoMSA formalism coupled with the iterative variable elimination method gives a highly predictive model.
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