Search results for "DISCOVERY"

showing 10 items of 4119 documents

Computational studies of biomolecular screening and interactions

2015

negative image-based screeningseulontamolecular dockingliganditlääkeaineetvirtual screeninglaskennallinen kemiabiomolekyylitmolecular dynamicscomputational drug discoverylääkesuunnittelukemialliset sidoksetlääkekemiatietokannatproteiinitvirtuaaliseulontabinding free energy
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Mechanisms of cell death in canine parvovirus-infected cells provide intuitive insights to developing nanotools for medicine

2010

Jonna Nykky, Jenni E Tuusa, Sanna Kirjavainen, Matti Vuento, Leona GilbertNanoscience Center and Department of Biological and Environmental Science, University of Jyväskylä, FinlandAbstract: Viruses have great potential as nanotools in medicine for gene transfer, targeted gene delivery, and oncolytic cancer virotherapy. Here we have studied cell death mechanisms of canine parvovirus (CPV) to increase the knowledge on the CPV life cycle in order to facilitate the development of better parvovirus vectors. Morphological studies of CPV-infected Norden laboratory feline kidney (NLFK) cells and canine fibroma cells (A72) displayed characteristic apoptotic events. Apoptosis was f…

nekroosianimal diseasesvirusesGene ExpressionPharmaceutical ScienceApoptosisViral Nonstructural Proteinsnecrosis0302 clinical medicineInternational Journal of NanomedicineDrug DiscoveryCaspaseOriginal ResearchMembrane Potential MitochondrialOncolytic Virotherapy0303 health sciencesCell DeathbiologynanoparticleCell Cycleapoptosiscanine parvovirusCanine parvovirusGeneral MedicineFlow Cytometry3. Good healthNanomedicineCaspases030220 oncology & carcinogenesisvirotherapyProgrammed cell deathParvovirus CaninenanopartikkeliBiophysicsBioengineeringDNA FragmentationGene deliveryCell LineBiomaterials03 medical and health sciencesDogsMicroscopy Electron TransmissionAnimalsHumansVirotherapyapoptoosi030304 developmental biologyParvovirusOrganic Chemistrybiology.organism_classificationVirologyOncolytic viruskoiran parvovirusviroterapiaMicroscopy FluorescenceApoptosisCatsbiology.proteinDNA DamageHeLa CellsInternational Journal of Nanomedicine
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Detector-based visual analysis of time-series data

2015

neural networkaikasarjatvisualisointimittausgraphical user interfaceknowledge discoverychange-point detectiondata miningneuroverkotvisual analyticsuser interactioncontextaikasarja-analyysimittaustekniikkavisual data explorationkäyttöliittymätihminen-konejärjestelmätenergiantuotantolaitoksetklusterianalyysitiedonlouhintaenergiantuotantobiovoimalatvisualizationclustering
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Reactivity of asymmetric benzo-condensed diazines with nitrilimine dipoles in the 1,3-dipolar cycloaddition reactions

2009

The reactivity of asymmetric benzo-condensed diazines in the 1,3-dipolar cycloaddition reactions with nitrilimines was investigated. The results demonstrated that, at variance with the symmetric quinoxaline, a certain grade of diastereoselectivity emerged. Moreover in the case of the 5-methylquinoxaline and quinazoline a mono-cycloadduct was obtained.

nitrilimine dipoleChemistryNitrilimine13-dipolar cycloaddition reactionOrganic ChemistrydiazineSettore CHIM/06 - Chimica OrganicadiastereoselectivityPhotochemistrySettore CHIM/08 - Chimica FarmaceuticaBiochemistryCycloadditionchemistry.chemical_compoundDipoleQuinoxalineComputational chemistryDrug Discovery13-Dipolar cycloadditionQuinazolineReactivity (chemistry)Tetrahedron Letters
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Structural Manipulations of Marine Natural Products Inspire a New Library of 3-Amino-1,2,4-Triazine PDK Inhibitors Endowed with Antitumor Activity in…

2023

Pancreatic ductal adenocarcinoma (PDAC) is one of the main aggressive types of cancer, characterized by late prognosis and drug resistance. Among the main factors sustaining PDAC progression, the alteration of cell metabolism has emerged to have a key role in PDAC cell proliferation, invasion, and resistance to standard chemotherapeutic agents. Taking into account all these factors and the urgency in evaluating novel options to treat PDAC, in the present work we reported the synthesis of a new series of indolyl-7-azaindolyl triazine compounds inspired by marine bis-indolyl alkaloids. We first assessed the ability of the new triazine compounds to inhibit the enzymatic activity of pyruvate de…

nortopsentin analoguespancreatic ductal adenocarcinoma (PDAC); nortopsentin analogues; antitumor activity; pyruvate dehydrogenase kinases (PDKs); cytotoxic activity; metabolic alterations; ligand-based homology modeling; KRASDrug Discoveryligand-based homology modelingKRASPharmaceutical Scienceantitumor activitymetabolic alterationspancreatic ductal adenocarcinoma (PDAC)Pharmacology Toxicology and Pharmaceutics (miscellaneous)cytotoxic activitypyruvate dehydrogenase kinases (PDKs)
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Ceiba speciosa (A. St.-Hil.) Seeds Oil: Fatty Acids Profiling by GC-MS and NMR and Bioactivity

2020

This study aimed to evaluate the chemical composition by gas chromatography-mass spectrometry (GC-MS) and Nuclear Magnetic Resonance (NMR) analyses, the antioxidant activities evaluated by different in vitro assays namely 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2&prime

obesityAntioxidantantioxidantDPPHLinoleic acidmedicine.medical_treatmentMalvalic acidPharmaceutical Science01 natural sciencesArticleAnalytical ChemistryPalmitic acidlcsh:QD241-441chemistry.chemical_compound0404 agricultural biotechnologylcsh:Organic chemistryfixed oilDrug DiscoverymedicineSettore BIO/15 - Biologia FarmaceuticaPhysical and Theoretical ChemistryLipaseChromatographyABTSbiologydiabetesOrganic Chemistry04 agricultural and veterinary sciencesSettore CHIM/06 - Chimica Organicabiology.organism_classification040401 food scienceNMR0104 chemical sciences010404 medicinal & biomolecular chemistrychemistryChemistry (miscellaneous)diabetebiology.proteinMolecular MedicineGC-MSCeiba speciosaMolecules
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Ferulago nodosa Subsp. geniculata (Guss.) Troia & Raimondo from Sicily (Italy): Isolation of Essential Oil and Evaluation of Its Bioactivity

2020

Ferulago nodosa (L.) Boiss. (Apiaceae) is a species occurring in the Balkan-Tyrrhenian area. The object of the present study is Sicilian F. nodosa subsp. geniculata (Guss.) Troia & Raimondo, classified as an endemic F. nodosa subspecies. Aerial parts of this plant species were subjected to hydrodistillation to obtain an essential oil. A total of 93 compounds were identified with 2,3,6-trimethyl benzaldehyde (19.0%), spathulenol (9.0%), (E)-caryophyllene (5.4%), and caryophyllene oxide (5.4%) as the main components. The biological activities of F. nodosa essential oil were also investigated. This oil showed an interesting antioxidant potential in a 2,2′-Azino-bis(3-ethylbenzothiazoline-6-sul…

obesityantioxidantPharmaceutical ScienceFerulago nodosaSubspeciesAntioxidant potential030226 pharmacology & pharmacy01 natural sciencesArticleessential oilAnalytical Chemistrylaw.inventionlcsh:QD241-44103 medical and health scienceschemistry.chemical_compound0302 clinical medicinelcsh:Organic chemistrylawDrug DiscoverySettore BIO/15 - Biologia FarmaceuticaPhysical and Theoretical ChemistryEssential oilApiaceaeABTSdiabetesbiologyTraditional medicineOrganic ChemistrySettore CHIM/06 - Chimica Organicabiology.organism_classificationgas chromatography-mass spectrometry0104 chemical sciences010404 medicinal & biomolecular chemistrychemistryCaryophyllene oxidediabeteChemistry (miscellaneous)Settore BIO/03 - Botanica Ambientale E ApplicataPlant speciesMolecular MedicineMolecules
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Increasing Yield and Antioxidative Performance of Litchi Pericarp Procyanidins in Baked Food by Ultrasound-Assisted Extraction Coupled with Enzymatic…

2018

Extraction with organic solvents is a traditional method to isolate bioactive compounds, which is energy-wasting and time-consuming. Therefore, enzyme and ultrasound treatments were combined to assist the extraction of oligomeric procyanidins from litchi pericarp (LPOPC), as an innovative approach to replace conventional extraction methods. Under optimum conditions (enzyme concentration 0.12 mg/mL, ultrasonic power 300 W, ultrasonic time 80 min, and liquid/solid ratio 10 mL/g), the yield of LPOPC could be improved up to 13.5%. HPLC analysis indicated that the oligomeric procyanidins (OPC) content of LPOPC from proposed extraction was up to 89.6%, mainly including (&minus

oligomeric procyanidinsPharmaceutical Sciencelitchi pericarpChemical FractionationHigh-performance liquid chromatographyPeroxideAntioxidantsArticleAnalytical Chemistrylcsh:QD241-441Lipid peroxidationchemistry.chemical_compound0404 agricultural biotechnologylcsh:Organic chemistryLitchiDrug DiscoveryRSM (Response Surface Methodology)Physical and Theoretical ChemistryChromatography High Pressure LiquidAnalysis of VarianceChromatographyMolecular StructurePlant ExtractsOrganic ChemistryExtraction (chemistry)04 agricultural and veterinary sciences040401 food sciencebaked foodMonomerProanthocyanidinchemistryUltrasonic WavesChemistry (miscellaneous)Yield (chemistry)Molecular MedicineHPLCProcyanidin A1Molecules
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Oligonucleotide-capped nanoporous anodic alumina biosensor as diagnostic tool for rapid and accurate detection of Candida auris in clinical samples.

2021

[EN] Candida auris has arisen as an important multidrug-resistant fungus because of several nosocomial outbreaks and elevated rates of mortality. Accurate and rapid diagnosis of C. auris is highly desired; nevertheless, current methods often present severe limitations and produce misidentification. Herein a sensitive, selective, and time-competitive biosensor based on oligonucleotide-gated nanomaterials for effective detection of C. auris is presented. In the proposed design, a nanoporous anodic alumina scaffold is filled with the fluorescent indicator rhodamine B and the pores blocked with different oligonucleotides capable of specifically recognize C. auris genomic DNA. Gate opening modul…

oligonucleotide0301 basic medicineEpidemiology030106 microbiologyImmunologyRapid diagnosismacromolecular substancesbiosensorCandida auris Nanoporous anodic alumina biosensor molecular gates oligonucleotide rapid diagnosisMicrobiologyMicrobiology03 medical and health sciencesQUIMICA ORGANICAVirologyOligonucleotideDrug DiscoveryQUIMICA ANALITICArapid diagnosisNosocomial outbreakChemistryNanoporousOligonucleotideQUIMICA INORGANICAGeneral MedicineCandida aurisMolecular gates030104 developmental biologyInfectious DiseasesCandida aurisParasitologyNanoporous anodic aluminaBiosensormolecular gatesBiosensor
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The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer

2021

Aptamers are short, single-stranded DNA or RNA oligonucleotide molecules that function as synthetic analogs of antibodies and bind to a target molecule with high specificity. Aptamer affinity entirely depends on its tertiary structure and charge distribution. Therefore, length and structure optimization are essential for increasing aptamer specificity and affinity. Here, we present a general optimization procedure for finding the most populated atomistic structures of DNA aptamers. Based on the existed aptamer LC-18 for lung adenocarcinoma, a new truncated LC-18 (LC-18t) aptamer LC-18t was developed. A three-dimensional (3D) shape of LC-18t was reported based on small-angle X-ray scattering…

oligonucleotideMolecular modelAptamer610RM1-950chemistry.chemical_compoundDrug DiscoveryA-DNAddc:610Binding siteOligonucleotideaptamerSAXSspatial structurelung adenocarcinomamolecular dynamicsProtein tertiary structurefragment molecular orbitalchemistrysmall-angle X-ray scatteringBiophysicsMolecular MedicineOriginal Articletertiary structureTherapeutics. Pharmacologymolecular simulationsDNAFragment molecular orbital
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