Reactive Compounds Research Articles

Atmospheric Response to EEP during Geomagnetic Disturbances

Energetic electron precipitation (EEP) is associated with solar activity and space weather and plays an important role in the Earth’s polar atmosphere. Energetic electrons from the radiation belt precipitate into the atmosphere during geomagnetic disturbances and cause additional ionization rates in the polar middle atmosphere. These induced atmospheric ionization rates lead to the formation of radicals in ion-molecular reactions at the heights of the mesosphere and upper stratosphere with the formation of reactive compounds of odd nitrogen NOy and odd hydrogen HOx groups. These compounds are involved in catalytic reactions that destroy the ozone. In this paper, we present the calculation of atmospheric ionization rates during geomagnetic disturbances using reconstructed spectra of electron precipitation from balloon observations; estimation of ozone destruction during precipitation events using one-dimensional photochemical radiation-convective models, taking into account both parameterization and ion chemistry; as well as provide an estimation of electron density during these periods.

Allelochemical run-off from the invasive terrestrial plant Impatiens glandulifera decreases defensibility in Daphnia

Invasive species are a major threat for native ecosystems and organisms living within. They are reducing the biodiversity in invaded ecosystems, by outcompeting native species with e. g. novel substances. Invasive terrestrial plants can release allelochemicals, thereby reducing biodiversity due to the suppression of growth of native plants in invaded habitats. Aside from negative effects on plants, allelochemicals can affect other organisms such as mycorrhiza fungi and invertebrates in terrestrial ecosystems. When invasive plants grow in riparian zones, it is very likely that terrestrial borne allelochemicals can leach into the aquatic ecosystem. There, the often highly reactive compounds may not only elicit toxic effects to aquatic organisms, but they may also interfere with biotic interactions. Here we show that the allelochemical 2-methoxy-1,4-naphthoquinone (2-MNQ), produced by the ubiquitously occurring invasive terrestrial plant Impatiens glandulifera, interferes with the ability of Daphnia to defend itself against predators with morphological defences. Daphnia magna and Daphnia longicephala responded with morphological defences induced by chemical cues released by their corresponding predators, Triops cancriformis or Notonecta sp. However, predator cues in combination with 2-MNQ led to a reduction in the morphological defensive traits, body- and tail-spine length, in D. magna. In D. longicephala all tested inducible defensive traits were not significantly affected by 2-MNQ but indicate similar patterns, highlighting the importance to study different species to assess the risks for aquatic ecosystems. Since it is essential for Daphnia to adapt defences to the current predation risk, a maladaptation in defensive traits when simultaneously exposed to allelochemicals released by I. glandulifera, may therefore have knock-on effects on population dynamics across multiple trophic levels, as Daphnia is a key species in lentic ecosystems.

Synthesis, kinetic studies and in-silico investigations of novel quinolinyl-iminothiazolines as alkaline phosphatase inhibitors

Deposition of hydroxyapatite (HA) or alkaline phosphate crystals on soft tissues causes the pathological calcification diseases comprising of end-stage osteoarthritis (OA), ankylosing spondylitis (AS), medial artery calcification and tumour calcification. The pathological calcification is symbolised by increased concentration of tissue non-specific alkaline phosphatase (TNAP). An efficient therapeutic strategy to eradicate these diseases is required, and for this the alkaline phosphatase inhibitors can play a potential role. In this context a series of novel quinolinyl iminothiazolines was synthesised and evaluated for alkaline phosphatase inhibition potential. All the compounds were subjected to DFT studies where N-benzamide quinolinyl iminothiazoline (6g), N-dichlorobenzamide quinolinyl iminothiazoline (6i) and N-nitrobenzamide quinolinyl iminothiazoline (6j) were found as the most reactive compounds. Then during the in-vitro testing, the compound N-benzamide quinolinyl iminothiazoline (6g) exhibited the maximum alkaline phosphatase inhibitory effect (IC50 = 0.337 ± 0.015 µM) as compared to other analogues and standard KH2PO4 (IC50 = 5.245 ± 0.477 µM). The results were supported by the molecular docking studies, molecular dynamics simulations and kinetic analysis which also revealed the inhibitory potential of compound N-benzamide quinolinyl iminothiazoline (6g) against alkaline phosphatase. This compound can be act as lead molecule for the synthesis of more effective inhibitors and can be suggested to test at the molecular level.

High-resolution Emission Inventory of Reactive Volatile Organic Compounds from Anthropogenic Sources in the Yangtze River Delta Region

A high-resolution emission inventory of anthropogenic active volatile organic compounds (VOCs) for the Yangtze River Delta (YRD) region was developed based on the local measurement of 41 cities in the region and the specific 4.4 database of EPA. The emission characteristics and composition of VOCs were analyzed. The ozone formation potential (OFP) and secondary organic aerosol formation potential (SOAP) of VOCs were calculated. The results showed that the total emission of anthropogenic VOCs in the YRD in 2017 was 4.9×106 t. The emission contributions of process sources, industrial solvent sources, mobile sources, domestic sources, storage and transportation sources, agricultural sources, and waste treatment sources were 34.3%, 27.1%, 19.5%, 9.7%, 6.1%, 2.5%, and 0.4%, respectively. Aromatic hydrocarbons and alkanes were the main components of VOCs, accounting for 25% of the total VOCs emissions in the region. The contribution rates of OFP from process sources, industrial solvent sources, mobile sources, and domestic sources were 38.3%, 21.5%, 16.4%, and 13.2%, respectively, and the contribution rates of SOAP were 26.2%, 34.1%, 18.1%, and 17.9%, respectively, which was basically consistent with the main contribution sources of VOCs emissions. The emission characteristics of the key industries in each city were obviously different. The key urban agglomeration of VOCs emission was mainly petrochemical industries and equipment manufacturing, whereas the northern part of the region was mainly wood furniture and other coating industries. The results showed that propylene, m-xylene, p-xylene, and ethylene were the main contribution sources of ozone, whereas toluene, 1,2,4-trimethylene, m-xylene, and p-xylene were the main contribution sources of secondary organic aerosols. In the next stage, the fine management of VOCs can be transformed into the main industries based on chemical reaction activity, which can give priority to the governance of key industries such as the chemical industry, petrochemical, automobile manufacturing, textile, wood, and furniture and can formulate different governance paths according to urban characteristics.

Redox-active ligands - a viable route to reactive main group metal compounds.

Anionic redox-active ligands such as o-amidophenolates, catecholates, dithiolenes, 1,2-benzendithiolates, 2-amidobenzenethiolates, reduced α-diimines, ferrocenyl and porphyrinates are capable of reversible oxidation and thus have the ability to act as sources of electrons for metal centres. These and other non-innocent ligands have been employed in coordination complexes of base transition metals to influence their redox chemistry and afford compounds with useful catalytic, optical, magnetic and conducting properties. Despite the focus in contemporary main group chemistry on designing reactive compounds with potential catalytic activity, comparatively few studies exploring the chemistry of main group metal complexes incorporating redox-active ligands have been reported. This article highlights relevant chemical reactivity and electrochemical studies that probe the oxidation/reduction of main group metal compounds possessing redox-active ligands and comments on the prospects for this relatively untapped avenue of research.

Kinetics of hypochlorous acid reactions with organic and chloride-containing tropospheric aerosol.

Chlorine plays an important role in tropospheric oxidation processes, in both marine and continental environments. Although modeling studies have explored the importance of halogen chemistry, uncertainty remains in associated chemical mechanisms and fundamental kinetics parameters. Prior kinetics measurements of multiphase halogen recycling reactions have been largely performed with dilute, bulk solutions, leaving unexplored more realistic chemical systems which have high solute concentrations and are internally mixed with both halide and organic components. Here, we address the multiphase kinetics of gaseous HOCl using an aerosol flow tube and aerosol mass spectrometer to study its reactions with particulate chloride, using atmospherically relevant particle acidity, solute concentrations, and ionic strength. We also investigate the chemistry that results when biomass burning (BB) aerosol components and chloride are internally mixed. Using pH-buffered deliquesced particles, we show that the rate constant for reaction of dissolved HOCl with H+ and Cl- at high relative humidity (RH) (80-85%) is within a factor of two of the literature value for bulk phase conditions. However, at lower RH values (60-70%) where the particles are considerably more concentrated, the rate constant for chloride loss from the particles is an order of magnitude higher. For pure organic compounds commonly found in biomass burning (BB) aerosol, such as coniferaldehyde, salicylic acid and furfural, an increase in the aerosol chlorine content occurs with HOCl exposure, indicating the formation of organochlorine species. Together, these independent findings explain results for internally mixed aerosol particles with both chloride and BB components present where we observed behavior consistent with both chloride loss and organochlorine formation occurring simultaneously upon HOCl exposure. Our results indicate that chlorine recycling via HOCl uptake by chloride-containing particles will occur in the atmosphere efficiently over a wide range of RH conditions, even when reactive organic compounds are present in the same particles as chloride. Simultaneously, formation of organochlorine compounds, which are commonly toxic, is likely occurring when reactive organic components are present.

Cannabis sativa: Release of Volatile Organic Compounds (VOCs) Affecting Air Quality

This review paper highlights about the emission of volatile organic compounds (VOCs) of Cannabis plants. Volatile organic compounds (VOCs) are a large group of chemicals harmful to human health that are readily released into the atmosphere and participate in atmospheric photochemical reactions. Floral Volatile organic compounds (VOCs) are often involved in defence and pollinator attraction. Cannabis cultivation and consumption may lead to additional environmental impacts. Studies found out that Cannabis plants emit a significant amount of biogenic volatile organic compounds (BVOCs) which could cause indoor air quality issues. Indoor Cannabis cultivation is energy-consuming, mainly due to heating, ventilation, air conditioning, and lighting. Energy consumption leads to greenhouse gas emissions. Common compounds to all the tested hemp cultivars include β-myrcene, ϒ-caryophyllene, α-pinene, β-pinene and limonene, reflecting species specificity in the emission of these compounds. β-Myrcene was the most abundant compound in most of the outside hemp cultivars. The terpenes had an earthy musky, and fruity smell may contribute to the odour in Cannabis samples at the vegetative stage, flowering stage, and drying/curing stage. All hemp cultivars are the prolific emitters of terpenoids. The oxidation of highly reactive Biogenic Volatile organic compounds (BVOCs) from Cannabis plants can lead to the formation of ozone and secondary Volatile organic compounds (VOCs) (e.g., formaldehyde and acrolein). In hemp production, considerable odorous emissions occur during field retting. However, more research is needed to address how outdoor air quality is influenced by Cannabis cultivation facilities (CCFs) emissions.

A computational study of the gas-phase interstellar formose-like reactions

Understanding the extraterrestrial origin of ribose, as one of the sub-units of ribonucleic acid (RNA), is crucial to anticipating the formation of the building blocks of life under interstellar medium (ISM) conditions. Under ordinary atmospheric conditions, the formation of sugar is suggested to occur through the formose reaction, where formaldehyde is solely used as the precursor in each of the iterative steps of the formation process. On the other hand, sugar synthesis under ISM conditions has evidently been shown to be significantly different from the terrestrial formose reactions due to the extremely low density of molecules and the very low temperature. In this study, we theoretically investigate the formose-like reactions for ribose formation catalyzed by a single proton through the mean of computer simulation based on first-principles density functional theory (DFT). The ribose formation reactions are modelled in the absence of solvation effects at absolute zero temperature to mimic the extremely low pressure and temperature found in ISM. We observe that the presence of a proton gives rise to a more thermodynamically stable complex of the two reactive carbonyl compounds by bridging their oxygen atoms as required for the iterative formose reaction to proceed. In order to form a new carbon-carbon bond through an iterative process, only the region where the additional formaldehyde attaches to the existed protonated carbonyl compound is of great importance. The energy barriers for all the iterative steps during the ribose formation are similar, i.e., ∼67 kcal mol−1. Our findings show that a single proton can act as an efficient catalyst for the gas-phase ribose formation reactions in the absence of solvent effects. The results also suggest that ribose formation can preferentially occur via the formose pathway in the presence of protons, which are abundantly presented in ISM.

Ferroptosis-molecular mechanisms and newer insights into some diseases

<abstract> <p>Ferroptosis is a recently discovered iron dependent form of programmed cell death, characterized by accumulation of lipid reactive oxygen species (ROS). It shows a strikingly different set of morphological characteristics from other forms of cell death, like reduced mitochondrial volume, increased bi-layer membrane density, and reduction of mitochondrial cristae with absence of any nuclear changes. Ferroptosis is mainly regulated by two core biochemical processes, namely iron accumulation and lipid peroxidation. Lipid peroxides exert their toxic effects by disturbing the integrity, structure and composition of bi-lipid cell membranes. However, being highly reactive compounds, they further propagate the generation of ROS, leading to cross-linking of DNA and proteins. Key regulators of ferroptosis include various genes involved in the above pathways, inhibition of the antioxidant system and upregulation of the oxidant system. Recent studies have shown the ferroptotic pathway to be involved in the patho-physiology of many diseases, including cancer. Understanding the biochemical mechanisms and key substances upregulating/inhibiting this pathway, may have an implication towards development of targeted therapies for various cancers, and, hence, has become a hotspot for biomedical research. This review article summarizes the core biochemical processes involved in ferroptosis, with a brief summary of its role in various diseases and possible therapeutic targets.</p> </abstract>

Процессы «turnover» в реакциях разложения ацилсодержащих субстратов в организованных микрогетерогенных системах

Design of organized microheterogeneous systems for fast disrupting (disintegration) of acylcontaining substrates (including organophosphorus compounds) is based on the use of highly reactive compounds. Reagents (catalysts) ability to provide “turnover” is of great impotence. Kinetic regularities for 4- nitrophenylacetate (PNPA) deacylation with 1-methyl-3-(2-hydroximinoethyl)-imidazolium chloride (oxime), chloral, and their mixtures were studied in water and cetyltrimethylammonium bromide (CTAB) solutions, under pH = const and [CTAB] = 10-2 M. Rate constants dependences upon nucleophile (catalyst) and detergent concentration are typical for reactions in water and micellar pseudophase. Transferring of PNPA deacylation from water into surfactant micelles leads to three orders rate enhancement. Kinetic experiments at different substrate concentrations indicate that a) first order rate constant in the chloral-CTAB system does not change up to tenfold excess of PNPA; b) first order rate constant in the oxime-CTAB system decreases for approx. 40% at PNPA excess; c) all advantages of “turnover” are achievable in the system chloral-oximeCTAB, where chloral provides first disintegration of acylated oxime with generation of highly reactive oximate-ion. Results obtained pave the way to modifying organized microheterogeneous systems, first of all, by surfactant structure changes.

Fertilisation with compost mitigates salt stress in tomato by affecting plant metabolomics and nutritional profiles

BackgroundSalinity is one of the major threats for crop growth and yield and its rate of expansion is expected to increase. We conducted a pot experiment to evaluate and compare the effect of a green compost addition and mineral fertilisation, on growth, nutrition and metabolites of tomato plants, exposed to increasing doses of NaCl.ResultsAlthough the development of stressed plants was lower than the corresponding controls, compost-treated plants performed better than mineral-amended plants watered with the same amount of salt. The different plant growth was related to an increased nutritional status. Namely, compost-treated plants showed a larger content of macro- and micronutrients, and a greater accumulation of osmoprotectants, such as soluble sugars and amino acids. Moreover, compost-treated plants showed a larger content of metabolites involved in modulating the response to salt stress, such as molecules related to energy transfer in plants and precursors of Reactive Oxygen Species scavenging compounds. Overall, the better performance of compost-added plants may be attributed to a greater availability of the organic forms of nutrients and to the positive bioactivity of compost-derived humic substances.ConclusionsCompost application efficiently mitigated salt stress in tomato plants in respect to mineral fertilisation. This alleviating role was associated to the induction of a more efficient metabolic response that increased accumulation of metabolites involved in modulating the salinity stress. Therefore, fertilising with composted agricultural residue may represent a convenient alternative to mineral fertilisers to grow tomato plants in the presence of salt stress.Graphical

Volatile organic compound emissions from typical industries: Implications for the importance of oxygenated volatile organic compounds

Industrial productions emit large reactive volatile organic compounds (VOCs) into atmosphere, affecting tropospheric atmospheric chemistry and human health. In this study, VOC samples of industrial process and solvent use were collected from typical industries. The mass concentrations of total VOC (TVOCs) were 34.10 ± 35.46 mg m−3 (mean ± 95% C.I.) measured in industrial process and 25.39 ± 16.88 mg m−3 in solvent use. Difference of VOC profiles between industrial process and solvent use was revealed. Much higher concentrations or percentages of halocarbons were emitted from industrial process, while more abundant alkanes were measured in solvent use. The relative proportions of B:T:E (benzene, toluene and ethylbenzene) were similar for these two industrial sources, but quite different from that of combustion sources. Different ratios of F/A (formaldehyde/acetaldehyde) and A/P (acetaldehyde/propionaldehyde) were found between industrial process and solvent use, suggesting that the ratios might be used as the references to distinguish these two industrial sources. The oxygenated VOCs (OVOCs) were the largest VOC group and ranked No.1 contributor of ozone formation potentials (OFPs) in these two sources. Our results provide the source profiles of industrial VOCs and emphasize the contribution of industrial OVOCs in ozone formations.

Antioxidant Activity of Ethanol and Methanol Extracts of Black Turmeric (Curcuma Caesia Roxb.) Using the DPPH (2,2-Diphenyl-1-Picrylhidrazyl) Method

Free radicals are highly reactive compounds in the body that can cause degenerative diseases. One mechanism that can counteract free radicals is antioxidants. Natural antioxidants can be obtained from traditional drinks made from plants that contain active antioxidant compounds such as black turmeric (Curcuma caesia Roxb.) from the Zingiberaceae family. This study aims to determine the antioxidant activity of black turmeric extract. Before testing the antioxidant activity, qualitative and quantitative analysis were carried out. Qualitative analysis was carried out by phytochemical screening. The antioxidant activity of black turmeric extract was tested using the DPPH method. This test begins with the manufacture of extracts and preparation of test samples, then measurement of free radical scavenging activity using a UV-Vis spectrophotometer is carried out. Based on the results of the percentage measurement, the linear regression equation for the ethanol extract was obtained, namely y = 0.1526x + 0.9105 and the value of R2 = 0.9965, and for the methanol extract, namely y = 0.2376x + 1.6809 and the value of R2 = 0.996. According to the linear regression equation, black turmeric extract has antioxidant activity, which is categorized as a very weak antioxidant with an IC50 of 321,687 ppm for ethanol extract and 203, 363 ppm for methanol extract.

An investigation of petrochemical emissions during KORUS-AQ: Ozone production, reactive nitrogen evolution, and aerosol production

Emissions and secondary photochemical products from the Daesan petrochemical complex (DPCC), on the west coast of South Korea, were measured from the NASA DC-8 research aircraft during the Korea-United States Air Quality campaign in 2016. The chemical evolution of petrochemical emissions was examined utilizing near-source and downwind plume transects. Small alkenes, such as ethene (C2H4), propene (C3H6), and 1,3-butadiene (C4H6), dominated the hydroxyl (OH) radical reactivity near the source region. The oxidation of these alkenes in the petrochemical plumes led to efficient conversion of nitrogen oxides (NOx) to nitric acid (HNO3), peroxycarboxylic nitric anhydrides (PANs), and alkyl nitrates (ANs), where the sum of the speciated reactive nitrogen contributes more than 80% of NOy within a few hours. Large enhancements of short-lived NOx oxidation products, such as hydroxy nitrates (HNs) and peroxyacrylic nitric anhydride, were observed, in conjunction with high ozone levels of up to 250 ppb, which are attributed to oxidation of alkenes such as 1,3-butadiene. Instantaneous ozone production rates, P(O3), near and downwind of the DPCC ranged from 9 to 24 ppb h−1, which were higher than those over Seoul. Ozone production efficiencies ranged from 6 to 10 downwind of the DPCC and were lower than 10 over Seoul. The contributions of alkenes to the instantaneous secondary organic aerosol (SOA) production rate, P(SOA), were estimated to be comparable to those of more common SOA precursors such as aromatics at intermediate distances from the DPCC. A model case study constrained to an extensive set of observations provided a diagnostic of petrochemical plume chemistry. The simulated plume chemistry reproduced the observed evolution of ozone and short-lived reactive nitrogen compounds, such as PANs and HNs as well as the rate and efficiency of ozone production. The simulated peroxy nitrates (PNs) budget included large contributions (approximately 30%) from unmeasured PNs including peroxyhydroxyacetic nitric anhydride and peroxybenzoic nitric anhydride. The large, predicted levels of these PAN compounds suggest their potential importance in chemical evolution of petrochemical plumes. One unique feature of the DPCC plumes is the substantial contribution of 1,3-butadiene to ozone and potentially SOA production. This work suggests that reductions in small alkene, especially 1,3-butadiene, emissions from the DPCC should be a priority for reducing downwind ozone.

Catechol‑iron-clay surface complexation enriches radical formation and efficiency in heterogeneous Fenton reactions

Heterogeneous Fenton reactions are complex and to date, the role of surface confinement (of the pollutant and oxidant) on the reaction rates, the parameters that control the type and concentration of radical species produced, and the properties that impact the extent of degradation are still not fully understood. Here, the degradation behavior of several phenolic and carboxylic compounds was monitored in the presence of H2O2 and an iron-oxide-coated clay catalyst. The role of compound structure on the extent of surface complexation, iron-oxide reduction, H2O2 activation, and phenol degradation was examined. The two compounds carrying a catechol group, catechin (CC) and 3,4-dihydroxybenzaldehyde (DHB), had the highest adsorption affinity towards the catalyst (KL = 34 and 29 L∙g−1, respectively), induced iron-reduction on the surface, and were rapidly degraded within 5 min. In contrast, the compounds with single phenol or carboxylic groups exhibited low surface complexation affinity, did not reduce the surface-bound iron(III), and needed 24 h to completely degrade. Radical probe experiments showed the formation of hydroxyl, superoxide, and singlet oxygen reactive species for CC and DHB. In contrast, mainly hydroxyl radicals were produced in the presence of the latter compounds. Furthermore, when the catechol-carrying compounds were added alongside the less reactive compounds, they helped induced rapid degradation, reducing the less reactive compounds' half-lifetime by an order of magnitude. These results suggest that wastewaters that are rich in catechol groups may be highly suited for this type of heterogeneous Fenton remediation process. In addition, the basic insight gained regarding surface complexation with the iron(III)-oxide-coated clay and the structure-activity relationship controlling radical formation can aid in the design of improved, efficient heterogeneous Fenton systems for recalcitrant pollutants in soils and water.

Role of Nitric Oxide-Derived Metabolites in Reactions of Methylglyoxal with Lysine and Lysine-Rich Protein Leghemoglobin.

Carbonyl stress occurs when reactive carbonyl compounds (RCC), such as reducing sugars, dicarbonyls etc., accumulate in the organism. The interaction of RCC carbonyl groups with amino groups of molecules is called the Maillard reaction. One of the most active RCCs is α-dicarbonyl methylglyoxal (MG) that modifies biomolecules forming non-enzymatic glycation products. Organic free radicals are formed in the reaction between MG and lysine or Nα-acetyllysine. S-nitrosothiols and nitric oxide (•NO) donor PAPA NONOate increased the yield of organic free radical intermediates, while other •NO-derived metabolites, namely, nitroxyl anion and dinitrosyl iron complexes (DNICs) decreased it. At the late stages of the Maillard reaction, S-nitrosoglutathione (GSNO) also inhibited the formation of glycation end products (AGEs). The formation of a new type of DNICs, bound with Maillard reaction products, was found. The results obtained were used to explain the glycation features of legume hemoglobin-leghemoglobin (Lb), which is a lysine-rich protein. In Lb, lysine residues can form fluorescent cross-linked AGEs, and •NO-derived metabolites slow down their formation. The knowledge of these processes can be used to increase the stability of Lb. It can help in better understanding the impact of stress factors on legume plants and contribute to the production of recombinant Lb for biotechnology.

Aktivitas Antioksidan dan Tabir Surya Krim Ekstrak Biji Alpukat (Perseaamericana Mill.) dan Ekstrak Tongkol Jagung (Zea mays L.)

Antioxidants are substances that function to help overcome oxidative damage caused by free radicals or reactive oxygen compounds. Formation of free radicals in the body one of which is due to exposure to ultraviolet (UV) radiation. The formation of free radicals due to UV radiation can be overcome by using sunscreen. Avocado seeds and corn cobs are known to be rich in flavonoids which have the potential to be used as antioxidants and sunscreens. Both are wastes that have the potential to be utilized. This study aims to test and determine the antioxidant and sunscreen activities of five cream formulations containing a 1% mixture of avocado seed extract and corn cobs (0% : 1%, 0.25% : 0.75%, 0.5% : 0.5%, 0.75% : 0.25%, and 1% : 0%). Each formula was replicated five times. The preparation of each formula was evaluated including organoleptic (smell, color, and consistency) and homogeneity which was carried out by 25 panelists. Also tested for pH, spreadability, cream type, stability, antioxidant activity using the DPPH method and sunscreen activity (in vitro determination of SPF) on each formula. The organoleptic test results showed an orange cream with a characteristic odor and a semi-solid to a slightly liquid consistency. All cream formulas are homogeneous, the type of cream produced is oil in water type, physically stable cream, pH of all creams is 8, dispersion is 6-8cm, no antioxidant activity while sunscreen activity is minimal to moderate (value of SPF 3-5).

Computational study of some potential inhibitors of COVID‐19: A DFT analysis

BackgroundThere is an urgent demand of drug or therapy to control the COVID‐19. Until July 22, 2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 million. Several countries have given emergency permission for use of repurposed drugs for the treatment of COVID‐19 patients. This report presents a computational analysis on repurposing drugs—tenofovir, bepotastine, epirubicin, epoprostenol, tirazavirin, aprepitant and valrubicin, which can be potential inhibitors of the COVID‐19.MethodDensity functional theory (DFT) technique is applied for computation of these repurposed drug. For geometry optimization, functional B3LYP/6‐311G (d, p) is selected within DFT framework.ResultsDFT based descriptors—highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) gap, molecular hardness, softness, electronegativity, electrophilicity index, nucleophilicity index and dipole moment of these species are computed. IR and Raman activities are also analysed and studied. The result shows that the HOMO‐LUMO gap of these species varies from 1.061 eV to 5.327 eV. Compound aprepitant with a HOMO‐LUMO gap of 1.419 eV shows the maximum intensity of IR (786.176 km mol‒1) and Raman spectra (15036.702 a.u.).ConclusionSome potential inhibitors of COVID‐19 are studied by using DFT technique. This study shows that epirubicin is the most reactive compound whereas tenofovir is found to be the most stable. Further analysis and clinical trials of these compounds will provide more insight.

A glutathione-independent DJ-1/PfpI domain-containing tomato glyoxalaseIII2, SlGLYIII2, confers enhanced tolerance under salt and osmotic stresses.

In plants, glyoxalase enzymes are activated under stress conditions to mitigate the toxic effects of hyperaccumulated methylglyoxal (MG), a highly reactive carbonyl compound. Until recently, a glutathione-dependent bi-enzymatic pathway involving glyoxalase I (GLYI) and glyoxalase II (GLYII) was considered the primary MG-detoxification system. Recently, a new glutathione-independent glyoxalase III (GLYIII) mediated direct route was also reported in plants. However, the physiological significance of this new pathway remains to be elucidated across plant species. This study identified the full complement of 22 glyoxalases in tomato. Based on their strong induction under multiple abiotic stresses, SlGLYI4, SlGLYII2 and SlGLYIII2 were selected candidates for further functional characterisation. Stress-inducible overexpression of both glutathione-dependent (SlGLYI4 + SlGLYII2) and independent (SlGLYIII2) pathways led to enhanced tolerance in both sets of transgenic plants under abiotic stresses. However, SlGLYIII2 overexpression (OE) plants outperformed the SlGLYI4 + SlGLYII2 OE counterparts for their stress tolerance under abiotic stresses. Further, knockdown of SlGLYIII2 resulted in plants with exacerbated stress responses than those silenced for both SlGLYI4 and SlGLYII2. The superior performance of SlGLYIII2 OE tomato plants for better growth and yield under salt and osmotic treatments could be attributed to better GSH/GSSG ratio, lower reactive oxygen species levels, and enhanced antioxidant potential, indicating a prominent role of GLYIII MG-detoxification pathway in abiotic stress mitigation in this species.

HRP-catalyzed grafting of MXene@PGA to silk fibers for visualization of dual-driven heating smart textile

MXene-based functional textiles have been widely studied and applied in many fields. However, the service stability of MXene combined with textile substrates in the environment is far from ideal, which makes its practical application a great challenge. Here we introduced gallic acid (GA), as natural reactive polyphenol compound to silk fibers through enzymatic polymerization, which significantly improved the durability of its conductivity. The small molecules of GA can covalently bind to the titanium atoms on the MXene nanosheets, and the tyrosine residues from silk fibroins can be enzymatically oxidized by horseradish peroxidase (HRP) and further coupled with GA simultaneously, thus forming a covalent cross-linked network on the fiber surfaces. Furthermore, the durable MXene-based textile was used to manufacture smart dual-driven thermal devices with temperature monitoring, which can judge the real-time temperature during heating by changes in its apparent color. More importantly, the textile with smart temperature visualization also offers good EMI shielding and superior UV resistance, while retaining its inherent moisture-wicking, breathable and softness. The present work provides a new insight for the preparation of MXene-based multifunctional textile, and the smart visualization of dual-driven heating shows promising applications in practical personal thermal management.