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Nature Communications Jun 2024The importance of molecular docking in drug discovery lies in the precise recognition between potential drug compounds and their target receptors, which is generally...
The importance of molecular docking in drug discovery lies in the precise recognition between potential drug compounds and their target receptors, which is generally based on the computational method. However, it will become quite interesting if the rigid cavity structure of supramolecular macrocycles can precisely recognize a series of guests with specific fragments by mimicking molecular docking through co-crystallization experiments. Herein, we report a phenylphosphine oxide-bridged aromatic supramolecular macrocycle, F[3]A1-[P(O)Ph], which precisely recognizes benzonitrile derivatives through non-covalent interactions to form key-lock complexes by co-crystallization method. A total of 15 various benzonitrile derivatives as guest molecules are specifically bound by F[3]A1-[P(O)Ph] in co-crystal structures, respectively. Notably, among them, crisaborole (anti-dermatitis) and alectinib (anti-cancer) with the benzonitrile fragment, which are two commercial drug molecules approved by the U.S. Food and Drug Administration (FDA), could also form a key-lock complex with F[3]A1-[P(O)Ph] in the crystal state, respectively.
PubMed: 38909020
DOI: 10.1038/s41467-024-49540-2 -
Journal of Dairy Science Jun 2024Infant formulas (IFs), the sole adequate substitute to human milk, undergo several thermal treatments during production that can damage milk proteins and promote the...
Infant formulas (IFs), the sole adequate substitute to human milk, undergo several thermal treatments during production that can damage milk proteins and promote the formation of Maillard reaction products, modifying nutritional and sensory properties. The aim of this study was to determine the impact of a minimally processing route based on membrane filtration associated with different levels of heat treatment, on the odor, taste, texture and color attributes of IFs, then to compare with those of commercial milks. Three experimental IFs (produced with membrane filtration associated with low - T, medium - T, or high thermal treatments - T) were evaluated. Triangular tests conducted with a panel of 50 adults highlighted clear disparities between all the IFs. The same panel applied the Check-All-That-Apply method to evaluate the IFs: the range of variability between T and T was similar to that between the 2 commercial IFs, and the sensory characteristics of the experimental IFs were not far from the commercial brands for flavor and texture attributes. Analysis performed on the citation frequencies for each descriptor differentiated T/T from T, but all the experimental IFs were described with positive sensory characteristics, unlike one commercial IF. Volatile organic compounds (VOCs) content of IFs with low and high thermal treatments were analyzed. Forty VOCs were identified by gas chromatography-mass spectrometry. T contained a higher quantity of VOCs than T, except for benzaldehyde (Maillard reaction product), and aldehydes (oxidation-related products) were the most represented compounds. In conclusion, the processing was associated with sensory differences among IFs, but no marked difference in flavors was found according to CATA and physicochemical analysis. Additionally, no unpleasant sensory descriptors were noted. This shows that the minimally processed route leads to IFs that could fit well within the market from a sensory point of view.
PubMed: 38908693
DOI: 10.3168/jds.2024-24937 -
Ecotoxicology and Environmental Safety Jun 2024Humans are extensively exposed to organophosphate flame retardants (OPFRs), an emerging group of organic contaminants with potential nephrotoxicity. Nevertheless, the...
Humans are extensively exposed to organophosphate flame retardants (OPFRs), an emerging group of organic contaminants with potential nephrotoxicity. Nevertheless, the estimated daily intake (EDI) and prognostic impacts of OPFRs have not been assessed in individuals with chronic kidney disease (CKD). In this 2-year longitudinal study of 169 patients with CKD, we calculated the EDIs of five OPFR triesters from urinary biomonitoring data of their degradation products and analyzed the effects of OPFR exposure on adverse renal outcomes and renal function deterioration. Our analysis demonstrated universal OPFR exposure in the CKD population, with a median EDI of 360.45 ng/kg body weight/day (interquartile range, 198.35-775.94). Additionally, our study revealed that high tris(2-chloroethyl) phosphate (TCEP) exposure independently correlated with composite adverse events and composite renal events (hazard ratio [95 % confidence interval; CI]: 4.616 [1.060-20.096], p = 0.042; 3.053 [1.075-8.674], p = 0.036) and served as an independent predictor for renal function deterioration throughout the study period, with a decline in estimated glomerular filtration rate of 4.127 mL/min/1.73 m (95 % CI, -8.127--0.126; p = 0.043) per log ng/kg body weight/day of EDI. Furthermore, the EDI and EDI were positively associated with elevations in urinary 8-hydroxy-2'-deoxyguanosine and kidney injury molecule-1 during the study period, indicating the roles of oxidative damage and renal tubular injury in the nephrotoxicity of OPFR exposure. To conclude, our findings highlight the widespread OPFR exposure and its possible nephrotoxicity in the CKD population.
PubMed: 38908056
DOI: 10.1016/j.ecoenv.2024.116625 -
Scientific Reports Jun 2024Intensification of staple crops through conventional agricultural practices with chemical synthetic inputs has yielded positive outcomes in food security but with...
Intensification of staple crops through conventional agricultural practices with chemical synthetic inputs has yielded positive outcomes in food security but with negative environmental impacts. Ecological intensification using cropping systems such as maize edible-legume intercropping (MLI) systems has the potential to enhance soil health, agrobiodiversity and significantly influence crop productivity. However, mechanisms underlying enhancement of biological soil health have not been well studied. This study investigated the shifts in rhizospheric soil and maize-root microbiomes and associated soil physico-chemical parameters in MLI systems of smallholder farms in comparison to maize-monoculture cropping systems (MMC). Maize-root and rhizospheric soil samples were collected from twenty-five farms each conditioned by MLI and MMC systems in eastern Kenya. Soil characteristics were assessed using Black oxidation and Walkley methods. High-throughput amplicon sequencing was employed to analyze fungal and bacterial communities, predicting their functional roles and diversity. The different MLI systems significantly impacted soil and maize-root microbial communities, resulting in distinct microbe sets. Specific fungal and bacterial genera and species were mainly influenced and enriched in the MLI systems (e.g., Bionectria solani, Sarocladium zeae, Fusarium algeriense, and Acremonium persicinum for fungi, and Bradyrhizobium elkanii, Enterobacter roggenkampii, Pantoea dispersa and Mitsuaria chitosanitabida for bacteria), which contribute to nutrient solubilization, decomposition, carbon utilization, plant protection, bio-insecticides/fertilizer production, and nitrogen fixation. Conversely, the MMC systems enriched phytopathogenic microbial species like Sphingomonas leidyi and Alternaria argroxiphii. Each MLI system exhibited a unique composition of fungal and bacterial communities that shape belowground biodiversity, notably affecting soil attributes, plant well-being, disease control, and agroecological services. Indeed, soil physico-chemical properties, including pH, nitrogen, organic carbon, phosphorus, and potassium were enriched in MLI compared to MMC cropping systems. Thus, diversification of agroecosystems with MLI systems enhances soil properties and shifts rhizosphere and maize-root microbiome in favor of ecologically important microbial communities.
Topics: Zea mays; Soil Microbiology; Soil; Agriculture; Rhizosphere; Microbiota; Crops, Agricultural; Ecosystem; Plant Roots; Biodiversity; Bacteria; Fungi; Kenya; Crop Production
PubMed: 38906908
DOI: 10.1038/s41598-024-64138-w -
PloS One 2024Bandon Bay is a very fertile bay for coastal aquaculture, especially for blood cockles (Anadara granosa). Its structural pattern supports the flow of nutrients which...
Bandon Bay is a very fertile bay for coastal aquaculture, especially for blood cockles (Anadara granosa). Its structural pattern supports the flow of nutrients which directly sent from many rivers resulted the high production capacity of blood cockle at the top level in the country. Besides organic compounds present in sediment, inorganic substances are essential for growth, survival and shell development of blood cockles. A comparative study of minerals and oxide compounds which accumulated in the sediments at eight stations around the cockle culture area was conducted. These stations are located along the estuaries at Tha Thong, Tha Chang, Phum Riang, and Tapi. The proportion of oxide compounds were determinedusing X-Ray Fluorescence (XRF) technique and minerals were analyzed by Atomic Absorption Spectroscopy (AAS). Results showed that sediment characteristics, oxide composition and the amount of minerals among the stations are different from each other. The sediments of the eastern and the western coasts were characterized as crumble clay and muddy sand, respectively. Twelve types of oxide compounds, namely SiO2, Al2O3, Fe2O3, K2O, Cl, MgO, Na2O, SO3, CaO, TiO2, MnO, P2O5 were found in various quantities, with SiO2, Al2O3, and Fe2O3 were the fundamental minerals ranging from 85.64-90.82%. Tha Thong estuary in the east coast showed highly significant quantities (P<0.05) of potassium, calcium and manganese compared to the other estuaries.
Topics: Geologic Sediments; Thailand; Minerals; Oxides; Bays; Animals; Cardiidae; Aquaculture; Spectrometry, X-Ray Emission; Spectrophotometry, Atomic
PubMed: 38905193
DOI: 10.1371/journal.pone.0305061 -
MSystems Jun 2024Mixotrophy is an important trophic strategy for bacterial survival in the ocean. However, the global relevance and identity of the major mixotrophic taxa remain largely...
Mixotrophy is an important trophic strategy for bacterial survival in the ocean. However, the global relevance and identity of the major mixotrophic taxa remain largely elusive. Here, we combined phylogenetic, metagenomic, and metatranscriptomic analyses to characterize ubiquitous based on our deep-sea incubations and the global data. The phylogenomic tree of is divided into three large clades, among which members of clades A and B are almost all from terrestrial environments, while those of clade C are widely distributed in various marine habitats in addition to some terrestrial origins. All clades harbor genes putatively involved in chitin degradation, sulfide oxidation, hydrogen oxidation, thiosulfate oxidation, denitrification, dissimilatory nitrate reduction to ammonium, microaerophilic respiration, and metal (iron/manganese) reduction. Additionally, in clade C, more unique pathways were retrieved, including thiosulfate disproportionation, ethanol fermentation, methane oxidation, fatty acid oxidation, cobalamin synthesis, and dissimilatory reductions of sulfate, perchlorate, and arsenate. Within this clade, two mixotrophic Candidatus genera represented by UBA6211 and CAIJNA01 harbor genes putatively involved in the reverse tricarboxylic acid pathway for carbon fixation. Moreover, the metatranscriptomic data in deep-sea incubations indicated that the latter genus is a mixotroph that conducts carbon fixation by coupling sulfur oxidation and denitrification and metabolizing organic matter. Furthermore, global metatranscriptomic data confirmed the ubiquitous distribution and global relevance of in the expression of those corresponding genes across all oceanic regions and depths. Overall, these results highlight the contribution of previously unrecognized to carbon, nitrogen, and sulfur cycling in global oceans.IMPORTANCEMarine microorganisms exert a profound influence on global carbon cycling and ecological relationships. Mixotrophy, characterized by the simultaneous utilization of both autotrophic and heterotrophic nutrition, has a significant impact on the global carbon cycling. This report characterizes a group of uncultivated bacteria that thrived on the "hot time" of bulky particulate organic matter and exhibited mixotrophic strategy during the organic mineralization. Compared with clades A and B, more unique metabolic pathways were retrieved in clade C, including the reverse tricarboxylic acid pathway for carbon fixation, thiosulfate disproportionation, methane oxidation, and fatty acid oxidation. Global metatranscriptomic data from the Tara Oceans expeditions confirmed the ubiquitous distribution and extensive transcriptional activity of with the expression of genes putatively involved in carbon fixation, methane oxidation, multiple sulfur compound oxidation, and denitrification across all oceanic regions and depths.
PubMed: 38904399
DOI: 10.1128/msystems.00513-24 -
PeerJ 2024Dissolved oxygen is fundamental for chemical and biochemical processes occurring in natural waters and critical for the life of aquatic organisms. Many organisms are...
Dissolved oxygen is fundamental for chemical and biochemical processes occurring in natural waters and critical for the life of aquatic organisms. Many organisms are responsible for altering organic matter and oxygen transfers across ecosystem or habitat boundaries and, thus, engineering the oxygen balance of the system. Due to such features as small size, simple structure, vegetative reproduction and rapid growth, as well as frequent mass occurrence in the form of thick mats, they make them very effective in oxygenating water. The research was undertaken to assess the impact of various species of duckweed ( and ) on dissolved oxygen content and detritus production in water and the role of ecological factors (light, atmospheric pressure, conductivity, and temperature) in this process. For this purpose, experiments were carried out with combinations of and . On this basis, the content of oxygen dissolved in water was determined depending on the growth of duckweed. Linear regression models were developed to assess the dynamics of changes in oxygen content and, consequently, organic matter produced by the The research showed that the presence of causes an increase in dissolved oxygen content in water. It was also shown that an increase in atmospheric pressure had a positive effect on the ability of duckweed to produce oxygen, regardless of its type. The negative correlation between conductivity and water oxygenation, obtained in conditions of limited light access, allows us to assume that higher water conductivity limits oxygen production by all combinations of duckweeds when the light supply is low. Based on the developed models, it was shown that the highest increase in organic matter would be observed in the case of mixed duckweed and the lowest in the presence of the species, regardless of light conditions. Moreover, it was shown that pleustophytes have different heat capacities, and has the highest ability to accumulate heat in water for the tested duckweed combinations. The provided knowledge may help determine the good habitat conditions of duckweed, indicating its role in purifying water reservoirs as an effect of producing organic matter and shaping oxygen conditions with the participation of various species.
Topics: Araceae; Oxygen; Ecosystem; Temperature; Water; Atmospheric Pressure; Light
PubMed: 38903884
DOI: 10.7717/peerj.17322 -
Cureus May 2024The abuse of inhalants like nitrous oxide (NO), readily available worldwide, has remained a prominent public health problem during the last few decades. Literature...
The abuse of inhalants like nitrous oxide (NO), readily available worldwide, has remained a prominent public health problem during the last few decades. Literature reveals increased use during the previous pandemic, particularly regarding recreational use. There is limited evidence-based data available to relate the abuse of NO with psychosis. Therefore, this case report of a 22-year-old adult with no previous psychiatry history, reportedly abusing 75-100 canisters of NO per day during the last pandemic COVID-19 lockdown, highlights the relationship between (NO) abuse and the symptoms evolved including delusions, auditory hallucinations, and disorganized cognition. All the laboratory findings and results from imaging modalities were inconsistent for any organic cause of the symptoms. The case then underwent treatment with antipsychotic medications and a multidisciplinary model, which improved the symptoms gradually. The case, in particular, discusses NO abuse, which is widespread in European Union countries, including the UK and the Republic of Ireland, and its chronic use puts one at a higher risk of developing psychosis, personality changes, affective lability, anxiety, depression, cognitive impairment, and myeloneuropathy. The sale of NO for its psychoactive properties is prohibited in many countries, including the Republic of Ireland, as per legislation. However, NO is not a controlled drug, meaning it is not a crime to possess NO. This case report manifests the psychopathy caused by abuse of NO, which would further attract specialists in the field to conduct epidemiological studies for prevention at the primary level.
PubMed: 38903353
DOI: 10.7759/cureus.60634 -
Chemical Science Jun 2024The development of new recyclable and inexpensive electrochemically active species for water oxidation catalysis is the most crucial step for future utilization of...
The development of new recyclable and inexpensive electrochemically active species for water oxidation catalysis is the most crucial step for future utilization of renewables. Particularly, transition metal complexes containing internal multiple, cooperative metal centers to couple with redox catalysts in the inorganic Keggin-type polyoxometalate (POM) framework at high potential or under extreme pH conditions would be promising candidates. However, most reported Ni-containing POMs have been highly unstable towards hydrolytic decomposition, which precludes them from application as water oxidation catalysts (WOCs). Here, we have prepared new tri-Ni-containing POMs with variable oxidation states by charge tailored synthetic strategies for the first time and developed them as recyclable POMs for water oxidation catalysts. In addition, by implanting corresponding POM anions into the positively charged MIL-101(Cr) metal-organic framework (MOF), the entrapped Ni/Ni species can show complete recyclability for water oxidation catalysis without encountering uncontrolled hydrolysis of the POM framework. As a result, a low onset potential of approximately 1.46 V NHE for water oxidation with stable WOC performance is recorded. Based on this study, rational design and stabilization of other POM-electrocatalysts containing different multiple transition metal centres could be made possible.
PubMed: 38903226
DOI: 10.1039/d4sc01087f -
Chemical Science Jun 2024Viologens, 1,1'-disubstituted-4,4'-bipyridinium salts, are organic redox species that can be used in place of NADPH as mediators for redox enzymes. In this study, using...
Viologens, 1,1'-disubstituted-4,4'-bipyridinium salts, are organic redox species that can be used in place of NADPH as mediators for redox enzymes. In this study, using the reduction of oxidized glutathione by glutathione reductase as a model system, a rationally designed library of viologens covering a range of polarities and functional groups were explored as electron transfer mediators for bio-electrocatalysis. Through a series of electrochemical investigations, the reduction potential was found to be the primary determining factor for electron transfer between the viologen and enzyme. Through enhancing the solubility of viologen such that the fully reduced state remained soluble, we demonstrate a much-widened window of useable viologen potentials. In doing so, we describe for the first time a highly efficient electron transfer to a flavoenzyme promoting the catalytic reaction in the absence of co-factors. As such, our study provides a platform for broadening the scope for using viologens as mediating agents for electrochemically-driven enzymatic processes.
PubMed: 38903224
DOI: 10.1039/d4sc02431a