0000000000589842

AUTHOR

C. De Gregorio Alapont

showing 4 related works from this author

Molecular connectivity to find β-blockers with low toxicity

1997

Abstract Molecular connectivity has been used to find new β-blocker drugs using linear discriminant analysis and connectivity functions with different topological descriptors. Among the selected compounds stands out the probucol and the β-carotene. Both of them interact with β adrenoceptors.

Molecular modelLow toxicityChemistryStereochemistryOrganic ChemistryClinical BiochemistryProbucolPharmaceutical ScienceLinear discriminant analysisBiochemistryβ adrenoceptorDrug DiscoverymedicineMolecular Medicineβ adrenergic receptorMolecular Biologymedicine.drugBioorganic & Medicinal Chemistry Letters
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Prediction of properties of chiral compounds by molecular topology

1998

Abstract A common assumption in chemistry is that chiral behavior is associated with 3-D geometry. However, chiral information is related to symmetry, which allows the topological handling of chiral atoms by weighted graphs and the calculation of new descriptors that give a weight to the corresponding entry in the main diagonal of the topological matrix. In this study, it is demonstrated that, operating in this way, chiral topological indices are obtained that can differentiate the pharmacological activity between pairs of enantiomers. The 50% inhibitory concentration (IC50) values of the D2 dopamine receptor and the σ receptor for a group of 3-hydroxy phenyl piperidines are specifically pr…

inorganic chemicalsStereochemistryIn Vitro TechniquesMain diagonalStructure-Activity RelationshipMatrix (mathematics)PiperidinesComputational chemistryMaterials ChemistryAnimalsHypnotics and SedativesReceptors sigmaheterocyclic compoundsPhysical and Theoretical ChemistrySpectroscopyGroup (mathematics)Chemistryorganic chemicalsStereoisomerismComputer Graphics and Computer-Aided DesignDopamine D2 Receptor AntagonistsCharacter (mathematics)Models ChemicalDrug DesignCentral Nervous System StimulantsMolecular topologyEnantiomerSymmetry (geometry)Chirality (chemistry)Journal of Molecular Graphics and Modelling
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Molecular topology: a useful tool for the search of new antibacterials.

2000

Molecular topology has been applied to find new lead antibacterial compounds. Among the selected compounds, hesperidin, neohesperidin and Mordant Brown 24 stand out, with minimum inhibitory concentrations 90, MIC90<0.3 mg / mL.

chemistry.chemical_classificationNeohesperidinMolecular modelBacteriamedicine.drug_classStereochemistryOrganic ChemistryClinical BiochemistryAntibioticsFlavonoidPharmaceutical ScienceMordantBiochemistryCombinatorial chemistryAnti-Bacterial AgentsHesperidinchemistry.chemical_compoundchemistryDrug DiscoverymedicineMolecular MedicineMolecular BiologyTopology (chemistry)Antibacterial agentBioorganicmedicinal chemistry letters
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Pharmacological distribution diagrams: a tool for de novo drug design.

1996

Abstract Discriminant analysis applied to SAR studies using topological descriptors allows us to plot frequency distribution diagrams: a function of the number of drugs within an interval of values of discriminant function vs. these values. We make use of these representations, pharmacological distribution diagrams (PDDs), in structurally heterogeneous groups where generally they adopt skewed Gaussian shapes or present several maxima. The maxima afford intervals of discrimianant function in which exists a good expectancy to find new active drugs. A set of β-blockers with contrasted activity has been selected to test the ability of PDDs as a visualizing technique, for the identification of n…

Distribution (number theory)GaussianAdrenergic beta-AntagonistsBiophysicsInterval (mathematics)Machine learningcomputer.software_genreBiochemistryPlot (graphics)symbols.namesakeDiscriminant function analysisComputer GraphicsPharmacokineticsMathematicsMolecular Structurebusiness.industryDiscriminant AnalysisPattern recognitionFunction (mathematics)Linear discriminant analysisDrug DesignsymbolsArtificial intelligenceMaximabusinesscomputerHalf-LifeJournal of molecular graphics
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