0000000000524881

AUTHOR

Arnold R. Romero Bohórquez

showing 3 related works from this author

New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors.

2008

Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis (LDA) were used to discover novel lead trichomonacidals. The obtained LDA-based quantitative structure-activity relationships (QSAR) models, using nonstochastic and stochastic indices, were able to classify correctly 87.91% (87.50%) and 89.01% (84.38%) of the chemicals in training (test) sets, respectively. They showed large Matthews correlation coefficients of 0.75 (0.71) and 0.78 (0.65) for the training (test) sets, correspondingly. Later, both models were applied to the virtual screening of 21 chemicals to find new lead antitrichomonal agents. Predictions agreed with experimental resu…

DrugAdultQuantitative structure–activity relationshipStereochemistrymedia_common.quotation_subjectOvariectomyDrug Evaluation PreclinicalTrichomonas InfectionsAntitrichomonal AgentsBiochemistryAnalytical Chemistrychemistry.chemical_compoundIn vivoMolecular descriptorDrug Resistance BacterialTrichomonas vaginalisAnimalsHumansRats Wistarmedia_commonChromatographyMolecular StructureChemistryDiscriminant AnalysisLinear discriminant analysisRatsAntitrichomonal agentEdge basedMolecular MedicineComputer-Aided DesignFemaleSoftwareBiotechnologyJournal of biomolecular screening
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Identification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds

2012

Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicidal compounds. The obtained linear discriminant analysis-based quantitative structure–activity relationship models, using non-stochastic and stochastic indices, provide accuracies of 89.02% (85.11%) and 89.60% (88.30%) of the chemicals in the training (test) sets, respectively. Later, both models were applied to the virtual screening of 18 in-house synthesized compounds to find new pro-lead antitrypanosomal agents. The in vitro antitrypanosomal activity of this set against epimastigote forms of Trypanosoma cruzi is assayed. Predictions agree with experimental results to a great extent (16/18…

PharmacologyDrugVirtual screeningbiologyStereochemistryIn silicomedia_common.quotation_subjectOrganic ChemistryLinear discriminant analysisbiology.organism_classificationBiochemistryIn vitroDrug DiscoverymedicineMolecular MedicineNifurtimoxTrypanosoma cruzimedicine.drugmedia_commonChemical Biology & Drug Design
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Identification <i>In Silico</i> and <i>In Vitro</i> of Novel Trypanosomicidal Drug-like Compounds

2012

Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicidal compounds. The obtained linear discriminant analysis-based quantitative structure–activity relationship models, using non-stochastic and stochastic indices, provide accuracies of 89.02% (85.11%) and 89.60% (88.30%) of the chemicals in the training (test) sets, respectively. Later, both models were applied to the virtual screening of 18 in-house synthesized compounds to find new pro-lead antitrypanosomal agents. The in vitro antitrypanosomal activity of this set against epimastigote forms of Trypanosoma cruzi is assayed. Predictions agree with experimental results to a great extent (16/18…

DrugVirtual screeningChromatographybiologyChemistrymedia_common.quotation_subjectIn silicobiology.organism_classificationLinear discriminant analysisIn vitromedicineTrypanosoma cruziNifurtimoxmedia_commonmedicine.drugProceedings of The 16th International Electronic Conference on Synthetic Organic Chemistry
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