3D QSAR study of hypolipidemic asarones by comparative molecular surface analysis

…, R Gieleciak, A Bąk, J Polański, Z Chilmonczyk

Index: Magdziarz, Tomasz; Lozowicka, Bozena; Gieleciak, Rafal; Bak, Andrzej; Polanski, Jaroslaw; Chilmonczyk, Zdzislaw Bioorganic and Medicinal Chemistry, 2006 , vol. 14, # 5 p. 1630 - 1643

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Citation Number: 11

Abstract

Three-dimensional quantitative structure–activity relationship (3D QSAR) modeled for α- 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 ...