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3D QSAR studies on antimalarial alkoxylated and hydroxylated chalcones by CoMFA and CoMSIA
- Source :
- European Journal of Medicinal Chemistry. 39:745-753
- Publication Year :
- 2004
- Publisher :
- Elsevier BV, 2004.
-
Abstract
- The 3D QSAR analyses of antimalarial alkoxylated and hydroxylated chalcones were first conducted by Comparative molecular field analysis (CoMFA) and Comparative similarity indices analysis (CoMSIA) to determine the factors required for the activity of these compounds. Satisfactory results were obtained after performing a leave-one-out (LOO) cross-validation study with cross-validation q 2 and conventional r 2 values of 0.740 and 0.972 by the CoMFA model, 0.714 and 0.976 by the CoMSIA model, respectively. The results provided the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of novel and more potent antimalarial agents.
- Subjects :
- Models, Molecular
Pharmacology
Quantitative structure–activity relationship
Molecular model
Loo
Chemistry
Stereochemistry
Organic Chemistry
Quantitative Structure-Activity Relationship
General Medicine
Field analysis
Antimalarials
Chalcone
Models, Chemical
Predictive Value of Tests
Drug Design
Multivariate Analysis
Drug Discovery
Computer Simulation
Antimalarial Agent
Electrostatic model
Three dimensional model
Subjects
Details
- ISSN :
- 02235234
- Volume :
- 39
- Database :
- OpenAIRE
- Journal :
- European Journal of Medicinal Chemistry
- Accession number :
- edsair.doi.dedup.....e6f7082a5eb6da9dd5d9b015051dbe2e