A QSAR Study of the Antimalarial Activity of Some Synthetic 1,2,4-Trioxanes

The antimalarial activity of a series of synthetic 1,2,4-trioxanes is correlated with molecular structure by using a pharmacophore search method (CATALYST). The technique is shown to have predictive accuracy and confirms that docking between an active trioxane and the receptor, heme, is the crucial...

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Veröffentlicht in:	Journal of Chemical Information and Computer Sciences 1997-01, Vol.37 (1), p.124-130
Hauptverfasser:	Grigorov, M, Weber, J, Tronchet, J. M. J, Jefford, C. W, Milhous, W. K, Maric, D
Format:	Artikel
Sprache:	eng
Schlagworte:	Animals Antimalarial activity Antimalarials - chemistry Antimalarials - pharmacology Artemisinins Biological activity CATALYST Chemical structures Computerized information storage and retrieval Databases, Factual Heterocyclic Compounds - chemistry Heterocyclic Compounds - pharmacology Humans In Vitro Techniques Malaria - drug therapy Models, Molecular Molecular Conformation Molecular Structure Peroxides - chemistry Peroxides - pharmacology Pharmaceutics Pharmacophores Plasmodium - drug effects Searching Sesquiterpenes - chemistry Sesquiterpenes - pharmacology Software Structure-Activity Relationship
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Zusammenfassung:	The antimalarial activity of a series of synthetic 1,2,4-trioxanes is correlated with molecular structure by using a pharmacophore search method (CATALYST). The technique is shown to have predictive accuracy and confirms that docking between an active trioxane and the receptor, heme, is the crucial step for drug action.
ISSN:	0095-2338 1549-960X
DOI:	10.1021/ci9601168