6533b833fe1ef96bd129c431
RESEARCH PRODUCT
Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds.
José R. SandersJorge GalvezWanda López-peñaYessenia Sanchez-perdomoRamón García-domenechMercedes M. Sierra-araujoClaudy Zapatasubject
Models MolecularStereochemistryChemistry PharmaceuticalPlasmodium falciparumPharmaceutical ScienceQuantitative Structure-Activity Relationshipchemistry.chemical_compoundAntimalarialsUser-Computer Interfaceparasitic diseasesAnimalsTechnology PharmaceuticalComputer SimulationUracilTopology (chemistry)Virtual screeningbiologyMolecular StructureDiscriminant AnalysisUracilPlasmodium falciparumLinear discriminant analysisbiology.organism_classificationDeoxyuridineDeoxyuridinechemistryDrug DesignComputer-Aided DesignRegression AnalysisMultiple linear regression analysisMolecular topologydescription
A topological-mathematical model has been arranged to search for new derivatives of deoxyuridine and related compounds acting as antimalarials against Plasmodium falciparum. By using linear discriminant and multilinear regression analysis a model with two functions was capable to predict adequately the IC(50) for each compound of the training and test series. After carrying out a virtual screening based upon such a model, new structures potentially active against P. falciparum are proposed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-11-01 | International journal of pharmaceutics |