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1,923 results for “compounds”
Data from: Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship
Cinnamaldehyde amino acid Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential antifungal agents for fungal infections. To design new cinnamaldehyde amino acid Schiff base compounds with high bioactivity, the quantitative structure–activity relationships (QSARs) for CAAS compounds against Aspergillus niger (A. niger) and Penicillium citrinum (P. citrinum) were analysed. The QSAR models (R2 = 0.9346 for A. niger, R2 = 0.9590 for P. citrinum,) were constructed and validated. The models indicated that the molecular polarity and the Max atomic orbital electronic population had a significant effect on antifungal activity. Based on the best QSAR models, two new compounds were designed and synthesized. Antifungal activity tests proved that both of them have great bioactivity against the selected fungi.
Orbitrap analysed non-volatile compound data from blue swimmer crab (Portunus armatus) flesh for manuscript: "Climate-driven changes to taste and aroma determining metabolites in an economically valuable portunid (Portunus armatus) have implications for future harvesting"
<p>Accurate mass measurements of non-volatile metabolites conducted on a Q-Exactive Orbitrap LC-MS (Thermo Scientific, Scoresby, VIC, Australia) equipped with a heated electrospray ionization (H-ESI) source. Source conditions were as follows: spray voltage (positive ion 3.9 kV), sheath gas 60 (arbitrary units), auxiliary gas 10 (arbitrary units) and sweep gas 1 (arbitrary units), capillary temperature of 350 °C and auxiliary gas heating temperature of 400 °C.</p>
Data from: Age and sex as compounding factors in the relationship between cardiac mitochondrial function and type 2 diabetes in the Nile Grass rat
[No abstract entered]
Data used in "Marine heatwaves make more contribution to changing air–water exchange of semi-volatile organic compounds than mean sea surface temperature raising"
<p>Data used in "Marine heatwaves make more contribution to changing air–water exchange of semi-volatile organic compounds than mean sea surface temperature raising"</p>
Effects of pH and light exposure on the survival of bacteria and their ability to biodegrade organic compounds in clouds: Implications for microbial activity in acidic cloud water
<p>Our manuscript was submitted to ACP. Upon submission, all data must be accessible by anonymous access.</p>
Manduca sexta experience high parasitoid pressures in the field but minor fitness costs of consuming plant secondary compounds
<p>Plant-herbivore co-evolutionary interactions have led to a range of plant defenses that minimize insect damage and a suite of counter-adaptations that allow herbivores to feed on defended plants. Consuming plant secondary compounds results in herbivore growth and developmental costs but can have beneficial effects such as deterrence or harm of parasitoid enemies. Therefore, the role of secondary compounds on herbivore fitness must be considered in the context of the abundance and level of harm from natural enemies and the costs herbivores incur feeding on plant secondary compounds.</p> <ol> <li>In this study, I combined field measurements of <em>Cotesia congregata</em> wasp parasitism pressure with detailed measurements of the costs of plant secondary compounds across developmental stages in the herbivore host, <em>Manduca sexta</em>.</li> <li>I show that <em>C. congregata</em> parasitoids exert large negative selective pressures, killing 31-57% of <em>M. sexta</em> larvae in the field. <em>Manduca sexta </em>developed fastest during instars most at risk for parasitoid oviposition but growth was slowed by consumption of plant secondary compounds. The negative effects of consuming plant secondary compounds as larvae influenced adult size traits but there were no immune, survival, or fecundity costs.</li> <li>These results suggest that developmental costs experienced by <em>M. sexta</em> herbivores consuming defensive compounds are minor in comparison to the strong negative survival pressures from abundant parasitoid enemies.</li> </ol>
Compound data sets for differential evolution calculation and a descriptor list
<p>Nine compound activity classes were assembled from ChEMBL version 22 as described in reference 1. In addition, the descriptor list reported in reference 1 is provided.</p> <p>Reference:</p> <p>1 Miyao T, Funatsu K and Bajorath J. Exploring differential evolution for inverse QSAR analysis. F1000Research 2017, <strong>6</strong>(Chemical Inf Sci): 1285</p>
Supplementary material 1 from: Cimarelli L, Giuliodori A, Brandi A, Adamkiewicz K, Spurio R, Fabbretti A (2017) Screening an Archetypal Collection of Microorganisms for the Presence of Unexplored Antimicrobial Compounds. BioDiscovery 20: e10763. https://doi.org/10.3897/biodiscovery.20.e10763
Screening an archetypal collection of microorganisms for the presence of unexplored antimicrobial compounds
Test and Train data for the retrieval experiment in "A molecule generation-oriented lead compound optimization architecture: discovery of potent, selective, oral NLRP3 inflammasome inhibitors"
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Plant responses to ramet density and herbivory under natural field conditions: Impacts on volatile organic compound emissions and seed production
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IR data for the compounds published in "Dioxygen Activation by a Bioinspired Tungsten(IV) Complex"
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IR data of the compounds published in "Replacement of Molybdenum by Tungsten in a Biomimetic Complex Leads to an Increase in Oxygen Atom Transfer Catalytic Activity"
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IR data of the compounds published in "The Effect of Pyridine-2-thiolate Ligands on the Reactivity of Tungsten Complexes toward Oxidation and Acetylene Insertion"
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Enhanced accumulation of biologically active compounds in lichens with potential functional food applications
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Dataset for "Effects of Copper on the Chemical Kinetics and Brown Carbon Formation in the Aqueous ∙OH oxidation of Phenolic Compounds"
<p>This is the dataset for "Effects of Copper on the Chemical Kinetics and Brown Carbon Formation in the Aqueous ∙OH oxidation of Phenolic Compounds" (Submitted to ESPI). </p>
Secondary compounds increase litter removal by termites across 23 savanna grass species
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Data for Organosulfur Compounds: An Non-negligible Component Affecting the Light Absorption of Brown Carbon during North China Haze Events
<p>This is the data used in manuscript of "Organosulfur Compounds: An Non-negligible Component Affecting the Light Absorption of Brown Carbon during North China Haze Events"</p>
The data for the work "Verification of the modified Bixon-Jortner-Plotnikov model by calculating rates of non-adiabatic transitions in aromatic compounds"
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ISOLATION AND IDENTIFICATION OF A NOVEL COMPOUND FROM WITHANIASOMNIFERA: IN VITRO STUDIES ON HIV-1 REVERSE TRANSCRIPTASE INHIBITION
<p><strong><span>ABSTRACT</span></strong></p> <p><span>The emergence of drug-resistant strains of HIV-1 underscores the need for novel therapeutic agents with improved efficacy and safety profiles. Therefore, this study aims to assess the in vitro HIV-1 RT inhibition of active molecule isolated form W. somnifera. Crude extract was prepared from W. sominfera stem bark my using methanol solvent. Isolation and Purification was done using TLC, column chromatography techniques. Characterization of isolated compound was done with using spectral studies. HIV-1 RT inhibition of isolated compound was done. Cell viability against PBMC cells of isolated compound was performed with MTT assay. The compound exhibited a dosedependent inhibition of HIV-1 RT activity, with increasing percentages of inhibition observed at higher concentrations. At 50 µg/mL, Compound displayed a 31.5% inhibition, which progressively increased to 76.4% at 800 µg/mL. The IC50 value for Compound was determined to be 152 µg/mL, indicating the concentration at which 50% inhibition of HIV-1 RT activity is achieved. The isolated compound exhibited decreasing cell viability as the concentration increased, with values of 91%, 85.1%, 75.5%, 68.0%, and 65.4% at 50 µg/mL, 100 µg/mL, 200 µg/mL, 400 µg/mL, and 800 µg/mL, respectively. These findings underscore the importance of comprehensive assessment of compound activity, considering both antiviral potency against HIV-1 RT and cytotoxic effects on healthy cells.<br></span></p> <p><strong><span>Keywords</span><span>: </span></strong><span>HIV-1 RT, W. somnifera, TLC, Column, Cell viability, MTT assay</span> </p>
Formation of highly oxygenated organic molecules from aromatic compounds
<p>Anthropogenic volatile organic compounds (AVOCs) often dominate the urban atmosphere and consist to a large degree of aromatic hydrocarbons (ArHCs), such as benzene, toluene, xylenes, and trimethylbenzenes, e.g., from the handling and combustion of fuels. These compounds are important precursors for the formation of secondary organic aerosol. Here we show that the oxidation of aromatics with OH leads to a subsequent autoxidation chain reaction forming of highly oxygenated molecules (HOMs) with an O:C ratio of up to 1.09. This is exemplified for five single-ring ArHCs (benzene, toluene, o-/m-/pxylene, mesitylene (1,3,5-trimethylbenzene) and ethylbenzene), as well as two conjugated polycyclic ArHCs (naphthalene and biphenyl). We report the elemental composition of the HOMs and show the differences in the oxidation patterns of these ArHCs. A potential pathway for the formation of these HOMs from aromatics is presented and discussed. We hypothesize that AVOCs may contribute substantially to new particle formation events that have been detected in urban areas.</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.