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

Several novel hypolipidemic α-asarones have been synthesized and 3D QSAR has been modeled. 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 th...

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Bibliographic Details
Published in:Bioorganic & medicinal chemistry 2006-03, Vol.14 (5), p.1630-1643
Main Authors: Magdziarz, Tomasz, Łozowicka, Bozena, Gieleciak, Rafał, Bąk, Andrzej, Polański, Jarosław, Chilmonczyk, Zdzisław
Format: Article
Language:English
Subjects:
Anisoles - chemistry
Anisoles - pharmacology
Biological and medical sciences
Computer Simulation
Drug Design
Fibrinolytic Agents - pharmacology
General and cellular metabolism. Vitamins
Hypolipidemic activity
Hypolipidemic Agents - pharmacology
Medical sciences
Models, Molecular
Pharmacology. Drug treatments
QSAR study
Quantitative Structure-Activity Relationship
Static Electricity
α-Asarone analogues
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Summary:Several novel hypolipidemic α-asarones have been synthesized and 3D QSAR has been modeled. 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 coupled with the iterative variable elimination method gives a highly predictive model.
ISSN:0968-0896
1464-3391
DOI:10.1016/j.bmc.2005.10.014