3D QSAR study of hypolipidemic asarones by comparative molecular surface analysis.
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.
Magdziarz
Tomasz
T
Department of Organic Chemistry, Institute of Chemistry, University of Silesia, Katowice, Poland.
Lozowicka
Bozena
B
Gieleciak
Rafał
R
Bak
Andrzej
A
Polański
Jarosław
J
Chilmonczyk
Zdzisław
Z
D000081248:Allylbenzene Derivatives; D000840:Anisoles / Q000737:chemistry / Q000494:pharmacology*; D003198:Computer Simulation; D015195:Drug Design; D005343:Fibrinolytic Agents / Q000494:pharmacology*; D000960:Hypolipidemic Agents / Q000494:pharmacology*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity
D000081248:Allylbenzene Derivatives; D000840:Anisoles; D005343:Fibrinolytic Agents; D000960:Hypolipidemic Agents; C012195:asarone