Antisites driven magnetic transition study in La2NiMnO6

La2NiMnO6 is a unique compound of multiferroics that exhibits two magnetic transitions of Curie points TC1 and TC2 below room temperature on a partial conversion of charge carriers, Ni2+ → Ni3+ and Mn4+→ Mn3+, stabilized with O2- vacancies in distorted octagons in a double perovskite of a spin cluster (glass), wherein the spins freezing at a critical Tg point at lower temperatures. The peak temperature and irreversibility temperature shifted to the lower temperature. The dc magnetization M (T) measurements indicate random ferromagnetic and antiferromagnetic interactions and multiple magnetic transitions. The critical slowing properties signify the spin-glass nature proved by the thermomagnetic relaxation measure.

Review on Theobromine: An Alternative to Fluorides in Treating Dentinal Hypersensitivity

Theobromine is a unique constituent that can help dentistry and general health in the future. The generic name of theobroma is obtained from two Greek words i.e., Theo and Broma, which means “food of the gods". It can be found in cocoa beans and chocolates. Theodent toothpaste harness the power of cocoa. Rennou, the main component in Theodent, is a unique compound that combines theobromine, calcium, and phosphate to enhance enamel remineralization. This article is to review the effectiveness of theobromine in blocking dentinal tubules by preventing dentinal hypersensitivity, and its positive effects on general health. Various researches and valid documents were reviewed by us. Several studies have been conducted that shows theobromine is effective in blocking dentinal tubules, thus preventing dentinal hypersensitivity as well as tooth demineralization. It also has other general health benefits. Because of its potent vasodilation, diuretic and heart stimulant effect, theobromine can also be used in treating high blood pressure. It also aids in opening of airways and helps in preventing kidney stones. The use of fluoride dentifrices is debatable, as it has many detrimental effects. Also, we consider that theobromine if used as a component in dentifrices, if unintentionally swallowed, cause no catastrophic effects.

Chemical phylogenetics of the staphylococcal quorum sensing landscape

Staphylococci utilize secreted autoinducing peptides (AIPs) to regulate group behaviour through a process called quorum sensing (QS). Here, we survey the QS interaction landscape within the Staphylococcus genus by assembling a unique compound collection, comprising all the currently known AIPs. These ribosomally synthesized and posttranslationally modified peptides (RiPPs) were obtained by chemical synthesis and mapping of their ability to modulate QS was evaluated using reporter strains of common human and animal colonizing pathogens (S. aureus, S. epidermidis, S. lugdunensis). The resulting map of >200 native QS interactions provides a holistic view of nodes that contribute to the complex signalling network within the Staphylococcus genus. This overview reveals surprising cross-species QS induction and identify the first pan-inhibitory AIP, which is then shown to attenuate MRSA induced skin infection in a mouse model. Our results expose a complex universe of possible staphylococcal interactions and provide further impetus for development of therapeutics based on QS modulators targeting antibiotic resistant pathogens.

Analyzing Assay Redundancy in Metabolomics using Unique Ion Signatures

Targeted, untargeted and data-independent acquisition (DIA) metabolomics workflows are often hampered by ambiguous identification based on either MS1 information alone or relatively few MS2 fragment ions. While DIA methods have enjoyed popularity in proteomics, it is less clear whether they are suitable for metabolomics workflows due to their large precursor isolation windows and complex co-isolation patterns. Here, we quantitatively investigate the conditions necessary for unique metabolite identification in complex backgrounds using precursor and fragment ion mass-to-charge separation, comparing three benchmarked MS methods (MS1, MRM, DIA). We simulated MS1, MRM and DIA using the NIST LC-MS library as a complex background (8274 compounds at collision energy=35) and compared these methods with regards to unambiguous detection using unique ion signatures. Our simulations show that data generated with DIA with 25 Da mass windows outperformed MS1-only and MRM-based methods by a factor of 13.6-fold and 8.7-fold, respectively. Additionally, we use saturation analysis to show that for highly complex samples, a large portion of MS1-only detection (44.9%) is ambiguous while MRM (6.6%) and DIA (0.6%) present lower ambiguity. Our analysis demonstrates the power of using both high resolution precursor and high resolution fragment ion m/z for unambiguous compound detection. This work also establishes DIA as an emerging MS acquisition method with high selectivity for metabolomics, outperforming both DDA and MRM with regards to unique compound identification potential.

The Effect of Chilli Extract on Gastroprotective Function in Male

Chilli is one of plant from genus Capsicum and as vegetable commodities most consumed by the Indonesian people. Chilli contains a unique compound called capsaicin which gives a burning sensation like burning when consumed. This research aims to determine the effect of chilli extract on gastroprotection in the stomach of mice. The study used 35 white male rats were divided into seven groups, one group as the control group, and six groups were given extracts from three varieties of chilli (red chilli, green chilli, and chilli) with high doses (1 g / kg bb) and low doses (0.5 g / kg bb) for 14 days. On the 15th day, gastric decapitation and isolation were carried out to make histological preparations of the rat's stomach. The results showed mucosal tissue in the stomach of rats given a dose of 0.5 g/kg BW remained in normal condition compared to the group of rats given high doses of chilli. In this group, a lot of damage to the gastric mucosal tissue of rats (ulcers). This study concludes that consuming 0.5 g/kg BW chilli does not cause damage to the gastric mucosal tissue of rats.Keywords: Chilli, Gastric mucose, Gastroprotective

Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components

Propolis is a natural resinous material produced by bees and has been used in folk medicines since ancient times. Due to it possessing a broad spectrum of biological activities, it has gained significant scientific and commercial interest over the last two decades. As a result of searching 122 publications reported up to the end of 2019, we assembled a unique compound database consisting of 578 components isolated from both honey bee propolis and stingless bee propolis, and analyzed the chemical space and chemical diversity of these compounds. The results demonstrated that both honey bee propolis and stingless bee propolis are valuable sources for pharmaceutical and nutraceutical development.

Quantitative trait loci influencing pentacyclic triterpene composition in apple fruit peel

The chemical composition of pentacyclic triterpenes was analysed using a ‘Royal Gala’ x ‘Granny Smith’ segregating population in 2013 and 2015, using apple peels extracted from mature fruit at harvest and after 12 weeks of cold storage. In 2013, 20 compound isoforms from nine unique compound classes were measured for both treatments. In 2015, 20 and 17 compound isoforms from eight unique compound classes were measured at harvest and after cold storage, respectively. In total, 68 quantitative trait loci (QTLs) were detected on 13 linkage groups (LG). Thirty two and 36 QTLs were detected for compounds measured at harvest and after cold storage, respectively. The apple chromosomes with the most QTLs were LG3, LG5, LG9 and LG17. The largest effect QTL was for trihydroxy-urs-12-ene-28-oic acid, located on LG5; this was measured in 2015 after storage, and was inherited from the ‘Royal Gala’ parent (24.9% of the phenotypic variation explained).

SmartGraph: A Network Pharmacology Investigation Platform

MotivationDrug discovery investigations need to incorporate network pharmacology concepts while navigating the complex landscape of drug-target and target-target interactions. This task requires solutions that integrate high-quality biomedical data, combined with analytic and predictive workflows as well as efficient visualization. SmartGraph is an innovative platform that utilizes state-of-the-art technologies such as a Neo4j graph-database, Angular web framework, RxJS asynchronous event library and D3 visualization to accomplish these goals.ResultsThe SmartGraph framework integrates high quality bioactivity data and biological pathway information resulting in a knowledgebase comprised of 420,526 unique compound-target interactions defined between 271,098 unique compounds and 2,018 targets. SmartGraph then performs bioactivity predictions based on the 63,783 Bemis-Murcko scaffolds extracted from these compounds. Through several use-cases, we illustrate the use of SmartGraph to generate hypotheses for elucidating mechanism-of-action, drug-repurposing and off-target prediction.Availabilityhttps://smartgraph.ncats.io/

Soymilk plant simulation to predict the formula of a new Hypothetical Product

Ideal Patterns reactors alteration by real reactor patterns, for better accuracy was done using industrial software: Aspen Plus and Hysys Version 7.1 to represent the batch real mixer and soymilk production system. Fluid package for properties prediction was chosen from the software list. A feed steam of 41,67 Kg/h (Soybean) was taken; mass fractions were given by element since the Soybean has a wide blend of substances which cannot be described as a unique compound formula. The elements were C, N, H, O, S, Na, K, Mg, Ca, Fe, P, and Cu. Final flow of 8,333 Kg/h was used to achieve the objective of this study: the elemental analysis method for the hypothetical new product prediction (based only in presence of Amino-acids and other macro and multiple substances). The macromolecules described here are the onset for new specific soymilk compounds such as the concluded on this study. Fulminic Acid Family compound and the protein analysis may correspond to new proteins which are not well-known such as the ones found in studies by the Hospital de Rhode Island in 2014. Presence of Fe and Cu in soybean was ascribed to the micronutrients that could be present in the soil of crop cultivation and in soybeans by absorption.

Identification and characterization of small organic compounds within the corona formed around engineered nanoparticles

The biological identity of nanoparticles depends on the organic compounds bound to the surface; however, compounds other than proteins are largely uninvestigated. This study highlights the presence of unique compound profiles within the corona of the tested nanoparticles.