Computational Screening of Neuropilin-1 Unveils Novel Potential Anti-SARS-CoV-2 Therapeutics.

Neuropilin 1 (NRP-1) inhibition has shown promise in reducing the infectivity of severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) and preventing the virus entry into nerve tissues, thereby mitigating neurological symptoms in COVID-19 patients. In this study, we employed virtual screening, including molecular docking, Molecular Dynamics (MD) simulation, and Molecular Mechanics-Poisson Boltzmann Surface Area (MM-PBSA) calculations, to identify potential NRP-1 inhibitors. From a compendium of 1930 drug-like natural compounds, we identified five potential leads: CNP0435132, CNP0435311, CNP0424372, CNP0429647, and CNP0427474, displaying robust binding energies of -8.2, -8.1, -10.7, -8.2, and -8.2 kcal/mol, respectively. These compounds demonstrated interactions with critical residues Tyr297, Trp301, Thr316, Asp320, Ser346, Thr349, and Tyr353 located within the b1 subdomain of NRP-1. Furthermore, MD simulations and MM-PBSA calculations affirmed the stability of the complexes formed, with average root mean square deviation, radius of gyration, and solvent accessible surface area values of 0.118 nm, 1.516 nm, and 88.667 nm2 , respectively. Notably, these lead compounds were estimated to penetrate the blood-brain barrier and displayed antiviral properties, with Pa values ranging from 0.414 to 0.779. The antagonistic effects of these lead compounds merit further investigation, as they hold the potential to serve as foundational scaffolds for the development of innovative therapeutics aimed at reducing the neuroinfectivity of SARS-CoV-2.

Identification of optimum fatty acid extraction methods for two different microalgae Phaeodactylum tricornutum and Haematococcus pluvialis for food and biodiesel applications.

Microalgae have the potential to synthesize and accumulate lipids which contain high value fatty acids intended for nutrition and biodiesel applications. Nevertheless, lipid extraction methods for microalgae cells are not well established and there is not a standard analytical methodology to extract fatty acids from lipid-producing microalgae. In this paper, current lipid extraction procedures employing organic solvents (chloroform/methanol, 2:1 and 1:2, v/v), sodium hypochlorite solution (NaClO), acid-catalysed hot-water extraction and the saponification process [2.5 M KOH/methanol (1:4, v/v)] have been evaluated with two species of microalgae with different types of cell walls. One is a marine diatom, Phaeodactylum tricornutum, and the other a freshwater green microalga, Haematococcus pluvialis. Lipids from all types of extracts were estimated gravimetrically and their fatty acids were quantified by a HPLC equipped with Q-TOF mass spectrometer. Results indicated significant differences both in lipids yield and fatty acids composition. The chloroform and methanol mixture was the most effective extraction solvent for the unsaturated fatty acids such as DPA (C22:05), DHA, (C22:06), EPA (C20:05) and ARA (C20:04). While acid treatments improved the saturated fatty acids (SFAs) yield, especially the short chain SFA, lauric acid (C12:0), whose amount was 64% higher in P. tricornutum and 156% higher in H. pluvialis compared to organic solvent extractions. Graphical abstract ᅟ.

An In vitro and in silico investigation of the antitrypanosomal activities of the stem bark extracts of Anopyxis klaineana (Pierre) Engl.

African Trypanosomiasis caused by trypanosome parasites continues to be a major neglected health problem, particularly in developing countries. Current treatments are marked by serious side effects, low effectiveness, high toxicity, and drug resistance prompting the need to develop novel, safe, effective, and alternative antitrypanosomal compounds. Anopyxis klaineana is an ethnomedicinal plant used in West Africa to treat many ailments including protozoan diseases. In this study, we investigated the antitrypanosomal potential of stem bark extracts of A. klaineana through in vitro and in silico approaches. A. klaineana extracts were tested for their antitrypanosomal activities against Trypanosoma brucei parasite in vitro using Alamar blue assay. In addition, the antioxidant and cytotoxic activities were determined. LC-ESI-QTOF-MS was used to identify potential bioactive compounds present in the A. klaineana extracts. Bioactive compounds identified were subjected to molecular docking studies against Trypanosoma brucei's trypanothione reductase (TR) and Uridine Diphosphate Galactose 4'-Epimerase (UDP). The A. klaineana extracts (methanol, hexane, chloroform, and ethyl acetate) exhibited potential anti-trypanosomal activities with IC50 values of 21.25 ± 0.755,4.35 ± 0.166,2.57 ± 0.153 and 22.92 ± 2.321 µg/mL respectively. Moreover, the methanolic crude extracts showed moderate cytotoxicity against HepG2 and PNT2 cells, with IC50 values of 68.0 ± 2.05 and 78.7 ± 2.63 µg/mL respectively. LC-MS analysis revealed the presence of 24 bioactive compounds with 5 being druglike. Risperidone, Ranolazine, Dihydro-7-Desacetyldeoxygedunin, 6 beta-Hydroxytriamcinolone acetonide, and Dimethylmatairesinol were identified as novel potential inhibitors of TR and UDP with binding affinities of -10.4, -7.9, -8.7, -8.4 and -7.1 kcal/mol respectively against TR and -10.8, -8.4, -8.4, -7.6 and -8.1 respectively against UDP. This study indicates that A. klaineana has potential antitrypanosomal properties and therefore may have the potential to be developed as a therapeutic intervention for treating African trypanosomiasis.

Tagging of biomolecules with deuterated water (D2O) in commercially important microalgae.

To understand the effect of any biomolecules in specific metabolic pathways in humans, bioavailability and for other basic understanding, stable isotopically-labelled biomolecules (preferably deuterated) is the fundamental pre-requisite. Production of deuterated biomolecules such as, astaxanthin, ß-carotene, lutein, chlorophyll-a, and eicosapentaenoic acid (EPA, 20:5n-3) by metabolic tagging have been shown in commercially important microalgae, Haematococcus pluvialis and Phaeodactylum tricornutum. These microalgae were grown in appropriate optimized medium supplemented with 25% (v/v) deuterated water. LC-MS analysis showed a maximum of 20, 25, 23, 24, and 27% replacement of hydrogen by deuterium atoms respectively in astaxanthin, ß-carotene, lutein, chlorophyll-a, and EPA. To our knowledge, this is the first report on the production of deuterated astaxanthin, chlorophyll-a and EPA by these microalgae.

Training Load Monitoring Practices Used by Strength and Conditioning Coaches in Hurling, Gaelic Football, Camogie, and Ladies Gaelic Football.

BACKGROUND: No research has investigated the training load (TL) monitoring practices currently used by strength and conditioning (S&C) coaches in Gaelic games. The purpose of this study was to investigate the TL monitoring practices used by S&C coaches across senior intercounty male and female Gaelic game sports. STUDY DESIGN: Cross-sectional. HYPOTHESES: It was hypothesized that (1) TL is commonly monitored, (2) various methods are used by S&C coaches to monitor TL, and (3) the level of qualifications of the S&C coach is of a professional standard. LEVEL OF EVIDENCE: Level 4. METHODS: A total of 33 (n = 32 male and n = 1 female) S&C coaches participated in the study by completing an online questionnaire that investigated coach biography, coach education, team biography, monitoring practices, rating of perceived exertion, acute:chronic workload ratio, and data implementation. RESULTS: The results showed that S&C coaches had varying levels of experience and education. All 33 coaches (100%) stated they monitored the TL of the players. The most common method used to monitor TL was session rating of perceived exertion, which was used by 91% of coaches. Analysis of an open-ended question afforded each participant the opportunity to share additional information, highlighting 3 themes: (1) communication with players, (2) performance testing, and (3) clarity and support among other coaching staff. CONCLUSION: Multiple methods are used to monitor TL in Gaelic games. Despite multiple forms of technology available, communication with players provides essential information regarding an athlete's state. CLINICAL RELEVANCE: As this is the first study to explore TL monitoring practices used by S&C coaches in Gaelic games, the results may inform the development of educational resources for the guidance of coaches working in Gaelic games in best practice TL monitoring.

Analysis of volatile organic compounds in Irish rapeseed oils.

In recent years, consumer demand for health benefitting, pleasant-tasting rapeseed oil has increased, and so has production. Ireland's climate and agricultural background can support the production of high-quality rapeseed oil. Volatile organic compounds (VOC) can give rise to highly distinctive flavours in rapeseed oils, produced during crop growth and generated during processing. This study performed VOC and sensory evaluation to determine if correlations exist. Samples of Irish rapeseed oils from 6 different producers were analysed. Compounds detected in the oil samples consisted of acids, alcohols, aldehydes, ketones, benzenes, esters, ether, terpenes, and sulphurs. While variations in whole volatile profiles were not considered significant, individual compounds and volatile classes were for hexanal, pentanal, ketones, acids, and sulphurs compounds. Correlations were observed between the VOCs detected and the sensory profile, which indicated the VOC content may influence an oil's sensory profile.

Variability of Essential and Nonessential Fatty Acids of Irish Rapeseed Oils as an Indicator of Nutritional Quality.

The low saturated fatty acid content of rapeseed oil has resulted in it being classed as one of the most health-benefiting culinary oils. This study determines whether Irish rapeseed oils contain identical fatty acid profiles or whether distinct profiles exist between producers and producers' successive oil batches. The fatty acid content of Irish rapeseed oils was determined in terms of the desirable MUFA and PUFA and saturated content of these oils. The fatty acid composition demonstrated significant differences in individual unsaturated fatty acid content, while total saturation had insignificant differences. Saturated fatty acid content ranged from 6.10 to 15.8%, while unsaturated fatty acids ranged from 84.20 to 90.10%. Moreover, individual fatty acid content exhibited significant differences (p < 0.05). Oleic acid (C18:1), linoleic acid (C18:2), and stearic acid (C18:0) contents were considered significantly different from other fatty acids detected. The third successive batch from each producer exhibited lower oleic acid content, and the third batch contained higher linoleic acid content, at the same time maintaining a desirable unsaturated fatty acid composition. Studies suggest that differences in the fatty acid composition may be due to cultivation practices such as climate, soil composition, sowing and harvesting, processing techniques, and oxidation reactions.

The Irish organic food market: shortfalls, opportunities and the need for research.

In 2009 the Irish organic food market was forecasted to grow from €120 m to €239 m by 2013; however, recent figures set its value at just €90 m. An estimated 70% of this market is imported. Surveys of Irish consumers reveal that 66% of consumers prefer to buy local produce and most organic consumers are buying organic at supermarkets. This evidence reveals that Irish producers must trade at supermarkets, and promote 'local produce' to ensure their produce reach the majority of buyers. Seventy-eight % of organic rejecters state price and 21% state unawareness of the benefits as reasons for not buying organic. Many Irish consumers are buying organic food on the perceived belief that it is healthier, safer and tastes better; however, a review of studies on organic versus conventional foods in terms of health benefits, safety and sensory quality has shown that existing data is limited in scope and fails to show a clear trend. The review concludes with the need for a comprehensive study of a range of organic and conventional foods available to the Irish consumer in order to determine if differences in organic cultivation result in statistically significant differences in health linked compounds and sensory quality.

Mycofabrication of common plasmonic colloids, theoretical considerations, mechanism and potential applications.

A coupling of the plasmon on the surface of metal nanoparticles with an incident photon enhances a broad range of useful optical phenomena, such as resonant light scattering (RLS), surface plasmon resonance (SPR) or Raman scattering. Due to these unique optical properties plasmonic nanostructures of different sizes and shapes have gained increasing popularity in areas such as cancer diagnosis, photothermal therapy as well as the imaging of living cells, detection of pathogens, biomolecules, metal ions, and the catalysis of various reactions in wet chemistry. This article reviews the current trends in the synthesis of plasmonic nanoparticles, particularly gold (AuNPs) and silver (AgNPs), using fungi as well as the proposed mechanisms for their mycofabrication. We provide an overview of the theoretical concepts of plasmonic nanoparticles which are sensitive electromagnetic responses that determine these nanoparticles applications.

Improved method for rapid detection of phthalates in bottled water by gas chromatography-mass spectrometry.

An improved gas chromatography-mass spectrometry (GC-MS) method for simple, rapid and precise quantification of phthalates in drinking water is presented. This method was validated for bis (2-n-butoxyethyl) phthalate (DBEP), bis (2-n-ethylhexyl) phthalate (DEHP), butyl benzyl phthalate (BBP), di-butyl phthalate (DBP), diethyl phthalate (DEP), dihexyl phthalate (DHP), dimethyl phthalate (DMP), di-n-octyl phthalate (DNOP) and dinonyl phthalate (DINP). Linearity of 0.9984>r(2)>0.9975 in the range of 0.075-4.8µg/mL for the selected phthalates was obtained. Accuracy values were in the range of 93-114% and RSD% for the analysis of 1.2µg/mL of each phthalate was below 2.3% (n=9). This new method design has significantly improved the detection in terms of rapidity, specificity, repeatability and accuracy compared to available methods. The procedure has been applied to the analyses of three different brands of commercially available bottled mineral water and the corresponding plastic bottles. Phthalates were extracted with dichloromethane and re-constituted in cyclohexane prior to GC-MS analysis. When the validated GC-MS method was applied to the quantification of the selected phthalates in the samples, only DBP (up to 0.0675±0.0018µg/mL) and DEHP (up to 1.6848±0.1631µg/mL) were found. Furthermore, we provide specific data about the concentration of DBP and DEHP in bottled water attributable to migration of phthalates from respective plastic bottles.

The reactivity of gamma-hydroxybutyric acid (GHB) and gamma-butyrolactone (GBL) in alcoholic solutions.

In this work the stability of GBL (gamma-butyrolactone) and GHB (gamma-hydroxybutyric acid) in alcoholic media was studied. Under acidic conditions the GBL will react with ethanol or methanol to give the corresponding ethyl and methyl esters of GHB. It can be seen that ester formation is dependent on the type of alcohol, the alcohol content of the solution, and the pH of the solution. Under the same conditions it was shown that GHB does not give rise directly to the corresponding ester when merely in the presence of an alcohol; however the ester will be formed if the conditions are present for conversion of GHB to GBL followed by subsequent reaction with alcohol. In alcoholic beverage samples spiked with GBL the expected conversion to GHB occurred, and the formation of the ethyl ester of GHB was also seen in some samples. Wine samples were analyzed for the presence of the ethyl ester of GHB, and the effect of adding GHB/GBL to hot beverages was studied.

Effect of macro- and micro-nutrient limitation on superoxide dismutase activities and carotenoid levels in microalga Dunaliella salina CCAP 19/18.

The aim of this study was to assess the effects of sixteen stress conditions on total carotenoid production and the response of antioxidative enzyme superoxide dismutase (SOD) in microalga Dunaliella salina. Of the stress conditions tested, high-light illumination (240 µmol photons m(-2) s(-1)) in combination with nitrogen depletion were the conditions associated with maximum carotenoid production and which induced Fe-SOD and retained the specific Mn-SOD isoform. Removal of the micronutrients manganese (Mn), Zinc (Zn) and Iron (Fe) as well as nitrogen from the medium enhanced carotenoid production on day 5, while the removal of nitrogen and Mn from the growth medium drastically affected carotenoid production at all time-points. The differential response of SODs influences the levels of carotenoid biosynthesis as chronic molecular defence strategies of D. salina.

Effect of various stress-regulatory factors on biomass and lipid production in microalga Haematococcus pluvialis.

To maximize the biomass and lipid production for applications in food or biofuel feedstock, nine stress conditions were tested considering N and/or P limitations, light intensity & quality, for Haematococcus pluvialis SCCAP K-0084 cultivation. Photosynthetically active radiation (PAR), warm white light emitting diode (WWLED), and white light emitting diode (WLED) at illumination of 240 µmol photons m(-2) sec(-1) were the best stress-regulatory factors. PAR without P & low N conditions yielded high biomass with 33% lipids containing increased C16:0 and C18:0 saturated fatty acids, and reduced unsaturated fatty acids (UFAs) (oleic, linoleic, and α/γ-linolenic). WWLED and WLED without P conditions also yielded high biomass, but 25% lipids with increased amounts of UFAs. Red light emitting diode (RLED) without P & low N conditions yielded 46% lipids with lowest biomass. PAR and WWLED & WLED illuminated conditions were found suitable respectively for biodiesel feedstock lipids and UFA-rich lipids for multiple applications.

Sustainable production of biologically active molecules of marine based origin.

The marine environment offers both economic and scientific potential which are relatively untapped from a biotechnological point of view. These environments whilst harsh are ironically fragile and dependent on a harmonious life form balance. Exploitation of natural resources by exhaustive wild harvesting has obvious negative environmental consequences. From a European industry perspective marine organisms are a largely underutilised resource. This is not due to lack of interest but due to a lack of choice the industry faces for cost competitive, sustainable and environmentally conscientious product alternatives. Knowledge of the biotechnological potential of marine organisms together with the development of sustainable systems for their cultivation, processing and utilisation are essential. In 2010, the European Commission recognised this need and funded a collaborative RTD/SME project under the Framework 7-Knowledge Based Bio-Economy (KBBE) Theme 2 Programme 'Sustainable culture of marine microorganisms, algae and/or invertebrates for high value added products'. The scope of that project entitled 'Sustainable Production of Biologically Active Molecules of Marine Based Origin' (BAMMBO) is outlined. Although the Union is a global leader in many technologies, it faces increasing competition from traditional rivals and emerging economies alike and must therefore improve its innovation performance. For this reason innovation is placed at the heart of a European Horizon 2020 Strategy wherein the challenge is to connect economic performance to eco performance. This article provides a synopsis of the research activities of the BAMMBO project as they fit within the wider scope of sustainable environmentally conscientious marine resource exploitation for high-value biomolecules.