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Figure 1 from: Okechukwu P, Sharma M, Tan WH, Chan HK, Chirara K, Gaurav A, Al-Nema M (2020) In-vitro antidiabetic activity and in-silico studies of the binding energies of palmatine and the standard compounds with the three receptors of alpha amylase, alpha glucosidase, and DPP-IV enzyme. Pharmacia 67(4): 363-371. https://doi.org/10.3897/pharmacia.67.e58392

Figure 1 Alpha-amylase enzyme inhibting activity (IC50(µM) of palmatine, glimepiride, metformin and standard drug(acarbose). The result are shown as Mean ± standard deviation in triplicates (n = 3). The data were statistically analyzed by One-way ANOVA followed by Dunnet's post hoc test. Graph showed that acarbose(a) vs. glimepiride = p < 0.001 = c; acarbose vs. metformin = p < 0.01 = b; acarbose vs. palmatine = p < 0.0001 = d. Glimepiride vs. Metformin = p < 0.001 = c, glimepiride vs. palmatine = p < 0.0001 = d, metformin vs. palmatine = p < 0.0001 = d.

Figure 9 from: Okechukwu P, Sharma M, Tan WH, Chan HK, Chirara K, Gaurav A, Al-Nema M (2020) In-vitro antidiabetic activity and in-silico studies of the binding energies of palmatine and the standard compounds with the three receptors of alpha amylase, alpha glucosidase, and DPP-IV enzyme. Pharmacia 67(4): 363-371. https://doi.org/10.3897/pharmacia.67.e58392

Figure 9 Docking interaction and binding mode of palmatine and DPP-IV enzyme. The hydrogen bonds are presented in green dotted lines, the π-π staked interactions are presented in magenta dotted lines and the π-alkyl interactions are presented in pink dotted lines.

Figure 6 from: Budniak L, Vasenda M, Marchyshyn S, Kurylo K (2020) Determination of the optimum extraction regime of reducing compounds and flavonoids of Primula denticulata Smith leaves by a dispersion analysis. Pharmacia 67(4): 373-378. https://doi.org/10.3897/pharmacia.67.e54170

Figure 6 Effect of the extraction method on the extraction of reducing compounds from Рrimula denticulata Smith leaves.

Figure 3 from: Okechukwu P, Sharma M, Tan WH, Chan HK, Chirara K, Gaurav A, Al-Nema M (2020) In-vitro antidiabetic activity and in-silico studies of the binding energies of palmatine and the standard compounds with the three receptors of alpha amylase, alpha glucosidase, and DPP-IV enzyme. Pharmacia 67(4): 363-371. https://doi.org/10.3897/pharmacia.67.e58392

Figure 3 DPP-IV enzyme inhibting activity ((IC50(µM) of glimepiride, metformin, palmatine and standard drug(sitagliptin). The result are shown as Mean ± standard deviation in triplicates (n = 3). The data were statistically analyzed by One-way ANOVA followed by Dunnet's post hoc test. Graph showed that sitagliptin (a) vs. palmatine = p < 0.0001 = d. Glimepiride and metformin = NA = No activity.

Figure 6 from: Okechukwu P, Sharma M, Tan WH, Chan HK, Chirara K, Gaurav A, Al-Nema M (2020) In-vitro antidiabetic activity and in-silico studies of the binding energies of palmatine and the standard compounds with the three receptors of alpha amylase, alpha glucosidase, and DPP-IV enzyme. Pharmacia 67(4): 363-371. https://doi.org/10.3897/pharmacia.67.e58392

Figure 6 Docking interaction and binding mode of acarbose and alpha-glucosidase enzyme. The hydrogen bonds are presented in green dotted lines and the π-alkyl interactions are presented in pink dotted lines.

Figure 2 from: Budniak L, Vasenda M, Marchyshyn S, Kurylo K (2020) Determination of the optimum extraction regime of reducing compounds and flavonoids of Primula denticulata Smith leaves by a dispersion analysis. Pharmacia 67(4): 373-378. https://doi.org/10.3897/pharmacia.67.e54170

Figure 2 Influence of the extractant nature on the extraction of reducing compounds from Рrimula denticulata Smith leaves.

Figure 1 from: Budniak L, Vasenda M, Marchyshyn S, Kurylo K (2020) Determination of the optimum extraction regime of reducing compounds and flavonoids of Primula denticulata Smith leaves by a dispersion analysis. Pharmacia 67(4): 373-378. https://doi.org/10.3897/pharmacia.67.e54170

Figure 1 Influence of extractant nature on the extraction of flavonoids from Рrimula denticulata Smith leaves.

Figure 5 from: Budniak L, Vasenda M, Marchyshyn S, Kurylo K (2020) Determination of the optimum extraction regime of reducing compounds and flavonoids of Primula denticulata Smith leaves by a dispersion analysis. Pharmacia 67(4): 373-378. https://doi.org/10.3897/pharmacia.67.e54170

Figure 5 Effect of the extraction method on the extraction of flavonoids from Рrimula denticulata Smith leaves.

Figure 4 from: Budniak L, Vasenda M, Marchyshyn S, Kurylo K (2020) Determination of the optimum extraction regime of reducing compounds and flavonoids of Primula denticulata Smith leaves by a dispersion analysis. Pharmacia 67(4): 373-378. https://doi.org/10.3897/pharmacia.67.e54170

Figure 4 Influence of the ratio of raw materials to extractant on the extraction of reducing compounds from the Рrimula denticulata Smith leaves.

Figure 3 from: Budniak L, Vasenda M, Marchyshyn S, Kurylo K (2020) Determination of the optimum extraction regime of reducing compounds and flavonoids of Primula denticulata Smith leaves by a dispersion analysis. Pharmacia 67(4): 373-378. https://doi.org/10.3897/pharmacia.67.e54170

Figure 3 Influence of the ratio of the raw materials to extractant on the flavonoids extraction from the Рrimula denticulata Smith leaves.

opencc-by-4.0Aug 2020View details →

Supplementary material for "Compounds with antiviral, anti-inflammatory and anticancer activity identified in wine via high resolution mass spectrometry and bioinformatics analyses"

Wine contains a variety of molecules with potential beneficial effects on human health. Our aim was to examine the wine components with high-resolution mass spectrometry including high-resolution tandem mass spectrometry in two wine types made from grapes with or without the fungus Botrytis cinerea, or “noble rot.” For LC-MS/MS analysis, 12 wine samples (7 without and 5 with noble rotting) from 4 different wineries were used and wine components were identified and quantified. Results: 288 molecules were identified in the wines and the amount of 169 molecules was statistically significantly different between the two wine types. A database search was carried out to find the molecules, which were examined in functional studies so far, with high emphasis on molecules with antiviral, anti-inflammatory and anticancer activities. Conclusions: A comprehensive functional dataset related to identified wine components is also provided highlighting the importance of components with potential health benefits.

Data sets for compound promiscuity analysis and predictions

Deposited are three data sets containing compounds with multi- or single-target activity, which were assembled from the PubChem BioAssay database for promiscuity predictions [1]. The design and composition of these data sets are described in the original publication [1] and a forthcoming data note detailing the deposition. A brief summary of the data structure is provided in the readme.txt file accompanying the data sets.

opencc-zeroDec 2016View details →

Data from: High-throughput screening of inorganic compounds for dielectric and optical properties to enable the discovery of novel materials

Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results form the largest database to date, containing the full dielectric tensor for 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.

opencc-zeroDec 2015View details →

Data from: Colony-level differences in the scaling rules governing wood ant compound eye structure

Differential organ growth during development is essential for adults to maintain the correct proportions and achieve their characteristic shape. Organs scale with body size, a process known as allometry that has been studied extensively in a range of organisms. Such scaling rules, typically studied from a limited sample, are assumed to apply to all members of a population and/or species. Here we study scaling in the compound eyes of workers of the wood ant, Formica rufa, from different colonies within a single population. Workers' eye area increased with body size in all the colonies showing a negative allometry. However, both the slope and intercept of some allometric scaling relationships differed significantly among colonies. Moreover, though mean facet diameter and facet number increased with body size, some colonies primarily increased facet number whereas others increased facet diameter, showing that the cellular level processes underlying organ scaling differed among colonies. Thus, the rules that govern scaling at the organ and cellular levels can differ even within a single population.

opencc-zeroDec 2013View details →

Data from: Variability in potential to exploit different soil organic phosphorus compounds among tropical montane tree species

We hypothesized that tropical plant species with different mycorrhizal associations reduce competition for soil phosphorus (P) by specializing to exploit different soil organic P compounds. We assayed the activity of root/mycorrhizal phosphatase enzymes of four tree species with contrasting root symbiotic relationships–arbuscular mycorrhizal (angiosperm and conifer), ectomycorrhizal and non-mycorrhizal–collected from one of three soil sites within a montane tropical forest. We also measured growth and foliar P of these seedlings in an experiment with P provided exclusively as inorganic orthophosphate, a simple phosphomonoester (glucose phosphate), a phosphodiester (RNA), phytate (the sodium salt of myo-inositol hexakisphosphate), or a no-P control. The ectomycorrhizal tree species expressed twice the phosphomonoesterase activity as the arbuscular mycorrhizal tree species, but had similar phosphodiesterase activity. The non-mycorrhizal Proteaceae tree had markedly greater activity of both enzymes than the mycorrhizal tree species, with root clusters expressing greater phosphomonoesterase activity than fine roots. Both the mycorrhizal and non-mycorrhizal tree species contained significantly greater foliar P than in no-P controls when limited to inorganic phosphate, glucose phosphate, and RNA. The ectomycorrhizal species did not perform better than the arbuscular mycorrhizal tree species when limited to organic P in any form. In contrast, the non-mycorrhizal Proteaceae tree was the only species capable of exploiting phytate, with nearly three times the leaf area and more than twice the foliar P of the no-P control. Our results suggest that arbuscular and ectomycorrhizal tree species exploit similar forms of P, despite differences in phosphomonoesterase activity. In contrast, the mycorrhizal tree species and non-mycorrhizal Proteaceae appear to differ in their ability to exploit phytate. We conclude that resource partitioning of soil P plays a coarse but potentially ecologically important role in fostering the coexistence of tree species in tropical montane forests.

opencc-zeroDec 2016View details →

Data from: Sexual dimorphism in epicuticular compounds despite similar sexual selection in sex role-reversed seed beetles

Sexual selection imposed by mating preferences is often implicated in the evolution of both sexual dimorphism and divergence between species in signalling traits. Epicuticular compounds (ECs) are important signalling traits in insects and show extensive variability among and within taxa. Here, we investigate whether variation in the multivariate EC profiles of two sex role-reversed beetle species, Megabruchidius dorsalis and Megabruchidius tonkineus, predicts mate attractiveness and mating success in males and females. The two species had highly distinct EC profiles and both showed significant sexual dimorphism in ECs. Age and mating status in both species were also distinguishable by EC profile. Males and females of both species showed significant association between their EC profile and attractiveness, measured both as latency to mating and as success in mate-choice trials. Remarkably, the major multivariate vector describing attractiveness was correlated in both species, both sexes, and in both choice and no-choice experiments such that increased attractiveness was in all cases associated with a similar multivariate modification of EC composition. Furthermore, in both sexes this vector of attractiveness was associated with more male-like EC profiles, as well as those characterizing younger and nonvirgin individuals, which might reflect a general preference for individuals of high condition in both sexes. Despite significant sexual selection on EC composition, however, we found no support for the proposition that sexual selection is responsible for divergence in ECs between these species.

opencc-by-4.0Apr 2017View details →

Analysis of extensively tested pan assay interference compounds

A set of 270 PAINS (Pan Assay Interference Compounds) were detected as substructures in extensively assayed PubChem compounds. For each PAINS substructure, the total number of compounds are reported that were tested in at least 100 primary assays or at least 50 confirmatory assays. In addition, the number of active compounds, mean hit rates, and number of consistently inactive compounds are reported separately for primary and confirmatory assays.

opennotspecifiedNov 2020View details →

Fig. 7. A proposed pathway for compound 3 in Cytotoxic sesquiterpene lactones from Campuloclinium macrocephalum (=Eupatorium macrocephalum)

Fig. 7. A proposed pathway for compound 3.

opencc-by-4.0Nov 2023View details →

STRUCTURAL-SEMANTIC TYPES AND STYLISTIC FEATURES OF THE COMPOUND SENTENCE WITH MEASURE-DEGREE CLAUSE

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