Key Precursor Research Articles

Biovalorization of lignin-derived substrates to vanillylamine via a self-sufficient amino donor and cofactor recycling whole-cell platform

Lignin valorization through bioconversion to high-value chemicals is crucial for sustainable bioprocessing. Vanillin (VN), a primary lignin derivative, can be transaminated into vanillylamine (VM), a key precursor for capsaicin and pharmaceuticals. This study established a novel self-sufficient redox-complementary whole-cell system, facilitating the recycling of L-alanine and cofactors for efficient VM biosynthesis. Ammonium formate (AF) was employed as amino donor and co-substrate. Recombinant E. coli strain, co-expressing ω-transaminase (CvTA), L-alanine dehydrogenase (ALD), and formate dehydrogenase (FDH), showed higher yield in shorter reaction time compared to the strain expressing only CvTA and ALD. Intermittent feeding strategy was developed to mitigate VN cytotoxicity problem and a remarkable yield of 97.3 ± 1.0% was achieved of VM from 60 mM VN under optimized biotransamination conditions (37 °C, pH 8.0, VN:AF = 1:5, and 1.5 mM NAD+). Notably, a double-plasmid E. coli recombinant harboring CvTA, ALD, FDH, and aromatic dioxygenase (ADO) was constructed to convert isoeugenol into VM with a 73.2 ± 1.1% yield. This efficient biotransamination platform not only offers a sustainable route to VM for capsaicin production but also promotes lignin valorization for a greener bioeconomy.

The Influence of Childhood Emotional Abuse and Neglect on Love Addiction: The Indirect Effect of Vulnerable Narcissism Among Female and Male Emerging Adults.

Childhood maltreatment is a key precursor to vulnerable narcissism since it likely lead to a narcissistic injury that triggers defenses against rage and abandonment. In later life, this pattern may contribute to a maladaptive model of love relationships. The present study explored the association between different types of childhood maltreatment (i.e., emotional, physical, and sexual abuse; physical and emotional neglect) and love addiction via vulnerable narcissism in a community sample of 505 cisgender emerging adults (M = 24.90, SD = 2.67; 76.6% assigned female at birth (AFAB); 68.5% heterosexual) residing in Italy. Data collection relied on self-report questionnaires administered online through the Qualtrics platform, and study hypotheses were tested using structural equation modeling. The results showed that childhood emotional abuse and emotional neglect directly influenced love addiction, while physical and sexual abuse, as well as physical neglect, showed no significant effects. Greater childhood emotional abuse and neglect were associated with increased vulnerable narcissism, leading to higher levels of love addiction. Gender differences emerged, with the indirect effect of vulnerable narcissism on the relationship between emotional neglect and love addiction significant only for AFAB. The findings emphasize the risk of love addiction in emerging adults with a history of childhood emotional abuse and neglect, highlighting the importance of addressing childhood emotional maltreatment and vulnerable narcissistic personality traits in interventions to treat this condition.

Potential of thermal protection improvements in large-scale cryostat development

Tremendous efforts are being pursued by experimentalists worldwide in the designing of cryostats to minimize the most dominant radiation heat load over the cryogenic liquid kept inside it. These endeavors are imperative to secure the safe, consistent, and reliable performance of detectors, notably for experiments delving into the investigation of rare physics events, particularly those moving towards ton-scale capacities. In these experiments, maintaining a stable temperature of the cryogenic liquid is crucial. This stability helps in minimizing thermal noise and reducing the loss of cryogenic liquid by mitigating its evaporation rate, and this can be accomplished by reducing the ambient heat load coming from the outer hot wall towards the inner cold wall of the cryostat. Current work scrutinized the impacts of having no insulation, a single-layer insulation, and Multilayer Insulation (MLI) techniques on thermal protection from environmental heat loads at the cryostat’s cold wall boundary, with a particular emphasis on the effectiveness of a single-layer insulation strategy against radiative heat load, a key precursor to MLI technology. The effectiveness of single-layer insulation was quantitatively analyzed for reducing heat load in large-scale rare event searches, using GERDA as an illustrative example and focusing on an optimized configuration. Performance metrics include ambient temperature, cryogenic liquid, emissivity, and the placement of insulation for optimal efficiency. The incorporation of a single intermediate layer positioned near the cold wall boundary results in a significant heat load reduction of 57% for the GERDA geometry compared to a scenario without such a layer. A feasible decrease in emissivity from the customary O(0.01) for insulation materials down to O(0.001–0.0001) could bring about substantial reductions in heat load, potentially by factors spanning approximately 8 to 90. In the scenario involving liquid helium (4.15 K), for example, as the ambient temperature surrounding the cryogen is lowered to (200, 150, 100, 50) K from room temperature, the heat load diminishes by 80%, 94%, 98.8%, and 99.9%, respectively. Moreover, optimally positioning single intermediate layer, crafted from ultra-radiopure material, as close as achievable to the cold wall boundary with minimal emissivity can yield a substantial reduction in heat load, estimated ∼(40–60)%, thereby diminishing the evaporation rate of the cryogenic liquid.

Comparative analysis of cholesterol and its alternative squalene: The impact on growth and lipid metabolism in coin-sized Eriocheir sinensis

Cholesterol is crucial for the growth and development of crabs, but its high cost limits its widespread use in feed. Squalene, a key precursor in cholesterol synthesis, has the potential to replace cholesterol, but its effectiveness in promoting crab growth and cholesterol levels remains unclear. This study investigated the cholesterol and squalene requirements of coin-sized Eriocheir sinensis, the impact of cholesterol and squalene on growth and lipid metabolism, and the relative bioavailability of squalene. A total of 420 coin-sized crabs were divided into seven experimental groups and fed different diets for eight weeks. The diets included three cholesterol levels at 0 % (Control), 0.2 %, and 0.4 %, and four squalene levels at 0.05 %, 0.1 %, 0.2 %, and 0.4 %. Here, we reported that both 0.2 % and 0.4 % cholesterol significantly increased final body weight (FBW), weight gain rate (WGR), and specific growth rate (SGR) of coin-sized crabs, and 0.2 % cholesterol showed the best growth-promoting effect. Similarly, increasing dietary squalene levels significantly enhanced FBW, WGR, and SGR, with 0.4 % squalene providing the best growth-promoting effect. Additionally, 0.4 % squalene significantly decreased hepatopancreas index (HSI), but did not affect molting frequency (MF). Interestingly, although squalene and cholesterol exerted opposite effects on biochemical indices such as cholesterol and triglyceride levels in the hemolymph, both promoted cholesterol deposition in the hepatopancreas. Relative bioavailability of squalene compared to cholesterol on growth and cholesterol deposition was 82.61 % and 81.73 %, respectively, which might be closely related to lipid metabolism-related genes. In conclusion, the study revealed that similar to cholesterol, squalene was important for crab growth and cholesterol deposition, and squalene could serve as a potential substitute to reduce the reliance on cholesterol in crab feed.

Synthesis, spectroscopic characterization, antimicrobial activity, and computational studies of five and/or six heterocyclic nitrogen rings linked to thienopyrazole moiety

A new series of thienopyrazoles linked to five and/or six heterocyclic nitrogen rings such as pyrazole, triazole-3-thione, oxadiazole, thiazole-2-thione and/or pyrimidone moieties was synthesized starting from 5-amino-1,3-diphenyl-1H-thieno[3,2-c]pyrazole-6-carboxylic acid hydrazide as a key precursor. For the synthesis of new thienopyrazoles 2-13, the carboxylic acid hydrazide derivative 1 served as a crucial intermediary. These novel heterocyclic structures were confirmed by analytical and spectroscopic methods (m.p., IR, 1H-NMR, 13C-NMR, and MS). The new compounds 2-13 were evaluated for their antimicrobial activity to identify new drug candidates to combat diseases caused by microbial strains. Against numerous bacterial and fungal strains, certain derivatives of the produced compounds 9 and 11 demonstrated impressive antimicrobial activity. Besides, molecular docking of the newly compounds was conducted against methicillin-resistant Staphylococcus aureus (MRSA) (2 × 3f.pdb). Among the series, compounds 9 and 11 exhibited the best binding affinity towards the target enzyme -10.1 and -10.5 kcal/mol, respectively. The optimized structures and molecular orbitals of the best docked compounds were predicted using DFT (Density Functional Theory) analysis. Our findings represented that both derivatives 9 and 11 could be utilized for development antimicrobial drug candidates.

Impact of Gamification on Intention to Donate Using Crowdfunding Platform: Evaluating the Mediating Roles of Affective User Experience and Trust

Crowdfunding platforms are seen as potential solutions to facilitate disintermediated giving, where people can go directly to the public for help with their difficulties. Although disintermediation is widespread and active in the crowdfunding industry, the fiercely competitive environment, combined with concerns about personal data use and unethical conduct, has resulted in an enormous number of campaigns failing. Therefore, it is crucial to investigate factors that influence contributors’ intention to participate in the crowdfunding platform. Using a self-administered survey, this research collected data from 339 individuals with initial knowledge of crowdfunding activities. The results of hypothesis testing indicate that gamification has a direct positive impact on affective user experience and trust in the platform but insignificantly affects donation intention on a crowdfunding platform. Interestingly, the mediating role of affective user experience and trust are established. The results lead to the discussion that gamification alone not directly impact donors' intentions to contribute on crowdfunding platforms, it significantly influences intention when mediated by affective user experience and trust in the platform. The substantial contribution of the relationship between gamification and trust in the platform, emphasizing the importance of user experience as a key precursor to positive behavioural intentions in online and gamified environments.

Comparison of aerosol number size distribution and new particle formation in summer at alpine and urban regions in the Guanzhong Plain, Northwest China

Ultrafine particles play a crucial role in understanding climate change, mitigating adverse health effects, and developing strategies for air pollution control. However, the factors influencing the occurrence and development of new particle formation (NPF) events, as well as the underlying chemical mechanisms, remain inadequately explained. This study compared number concentrations and size distributions of atmospheric ultrafine particles at Xi'an (urban area) and the summit of Mt. Hua (alpine region) in summer to investigate the NPF mechanism and particle growth in both clean and polluted areas of the Guanzhong Plain. The average particle number concentration in Xi'an was significantly higher than that at Mt. Hua. The diurnal variation of total particle number concentration differed between Xi'an and Mt. Hua indicating a divergence in influencing factors. The size distributions in Xi'an varied across different timescales and weather conditions, whereas Mt. Hua exhibited little variation. This stability at Mt. Hua is attributed to its cleaner background atmosphere and the steady influx of aging particles with larger diameters transported from the free atmosphere. In both areas, geometric mean diameters (GMDs) were inversely proportional to particle number concentrations suggesting that increase in particle numbers were primarily due to the generation of smaller particles. The potential governing factors for NPF events differed somewhat between the urban and mountainous stations. In the urban area, intense local stationary and mobile emission sources promoted the growth of newly formed nanoparticles, with ozone-oxidized condensable vapors serving as key precursors. In contrast, at the mountainous station, NPF process were significantly influenced by anthropogenic precursors from long-range transport and locally emitted biogenic organics. The rapid increase in ultrafine particle concentrations primarily poses serious health risks and degrades air quality in urban areas, while also contributing to climate-related effects in alpine regions.

Divergent Synthesis and Antigenicity Evaluation of Core Oligosaccharides of the Lipopolysaccharides from Acinetobacter baumannii SMAL and ATCC 19606.

Acinetobacter baumannii poses a serious threat to human health. Pathogenic bacterial lipopolysaccharides (LPSs) are potent immunogens for the development of antibacterial vaccines. To investigate the antigenic properties of A. baumannii LPS, five well-defined core oligosaccharide fragments from the LPS of A. baumannii SMAL and ATCC 19606 were synthesized. A divergent synthesis strategy based on orthogonally protected α-(2 → 5)-linked Kdo dimer 6 was developed. Selective exposure of different positions in this key precursor and then elongation of sugar chains via stereocontrolled formation of both 1,2-trans and 1,2-cis-2-aminoglycosidic linkages permitted the efficient synthesis of the targets. The synthetic route also highlights a 4-O and then 7-O glycosylation sequence for assembly of the novel 4,7-branched Kdo framework. Antigenicity assay using the glycan microarray technique disclosed that tetrasaccharide 3 featuring both 4,7-branch and α-(2 → 5)-Kdo-Kdo structural elements was a potential antigenic determinant.

Investigating the quality discrepancy between different salmon and tracing the key lipid precursors of roasted flavor

Differences in raw material characteristics directly affect the processing characteristics and quality of the final product. Therefore, it is important for the salmon industry to start regulating or grading from raw material side. In this study, the material characteristics and flavor quality of three different salmons: Atlantic salmon, red salmon, and pink salmon were evaluated. Trans-2,cis-6-nonadienal, octanal, and cis-4-heptenal contributed to the fishy aroma of roasted salmon, while fresh salmon was mainly caused by octanal. The oily aroma of fresh salmon was relevant to octanal, decanal, and 1-heptanol. The results indicated that the composition of phospholipids affect the flavor of roasted salmon, such as phosphatidylethanolamines and phosphatidylcholines, were closely related to the roasted and fishy aroma of roasted salmon. This study revealed that roasting could reduce the sensory quality difference between salmon by changing the textural property and volatile compound profile, provide guidance for production, grading, and consumption of salmon.

Biosynthesis and Extraction of Chlorophyll, Carotenoids, Anthocyanins, and Betalaine In Vivo and In Vitro.

As natural bioactive compounds, plant pigments play crucial roles not only in plant phenotype, growth, development, and adaptation to stress but also hold unique value in biotechnology, healthcare, and industrial applications. There is growing interest in the biosynthesis and acquisition of plant pigments. Thus, this paper explores emerging extraction methods of natural pigments and elucidates the biosynthesis pathways of four key plant pigments, chlorophylls, carotenoids, anthocyanins, and betalaine in vivo and in vitro. We comprehensively discuss the application of solvent, supercritical fluid [extraction], ultrasonic, and microwave-assisted extraction techniques, as well as introducing key enzymes, precursors, and synthetic pathways involved in pigment synthesis. δ-Aminolevulinic acid represents a pivotal initiating enzyme for chlorophyll synthesis, whereas isopentenylpyrophosphate, (IPP) and dimethylallyl pyrophosphate, (DMAPP) are closely associated with carotenoid biosynthesis. Phenylalanine and tyrosine are critical substances for anthocyanin and betalaine synthesis, respectively. Hence, crucial genes such as chlI, crtB, PGT8, CYP76AD1, and BvDODA can be employed for heterologous biosynthesis in vitro to meet the demand for increased plant pigment amount. As a pivotal determinant of plant coloration, an in-depth exploration into the high-quality acquisition of plant pigments can provide a basis for developing superior pigments and offer new insights into increasing pigment yield.

Linear and Angular Heteroannulated Pyridines Tethered 6-Hydroxy-4,7-Dimethoxybenzofuran: Synthesis and Antimicrobial Activity.

2-Chloropyridine-3-carbonitrile derivative 1 was utilized as a key precursor to build a series of linear and angular annulated pyridines linked to a 6-hydroxy-4,7-dimethoxybenzofuran moiety. Reaction of substrate 1 with various hydrazines afforded pyrazolo[3,4-b]pyridines. Treatment of substrate 1 with 1,3-N,N-binucleophiles including 3-amino-1,2,4-triazole, 5-amino-1H-tetrazole, 3-amino-6-methyl-1,2,4-triazin-5(4H)-one and 2-aminobenzimidazole produced the novel angular pyrido[3,2-e][1,2,4]triazolo[4,3-a]pyrimidine, pyrido[3,2-e][1,2,4]tetrazolo[1,5-a]pyrimidine, pyrido[3',2':5,6] pyrimido[2,1-c][1,2,4]triazine and benzo[4,5]imidazo[1,2-a]pyrido[3,2-e]pyrimidine, respectively. Reaction of substrate 1 with 1,3-C,N-binucleophiles including cyanoacetamides and 1H-benzimidazol-2-ylacetonitrile furnished 1,8-naphthyridines and benzoimidazonaphthyridine. Moreover, reacting substrate 1 with 5-aminopyrazoles gave pyrazolo[3,4-b][1,8]naphthyridines. Finally, reaction of compound 1 with 6-aminouracils as cyclic enamines yielded pyrimido[4,5-b][1,8]naphthyridines. Some of the synthesized products showed noteworthy antimicrobial efficiency against all types of microbial strains. Structures of the produced compounds were established using analytical and spectroscopic tools.

The flavor enhancement mechanism of ultrasound-assisted curing and UV-assisted drying in semi-dried tilapia fillets based on flavoromics, lipidomics, and metabolomics

This study aimed to investigate the effects of ultrasound-assisted curing and UV-assisted drying on the quality of semi-dried tilapia fillets through flavoromics, lipidomics, and metabolomics. Both treatments enhanced myofibril pore space and reduced moisture content (−14.84 %, P < 0.05), with ultrasound demonstrating greater effectiveness. Additionally, they also facilitated lipid oxidation (P < 0.05), which altered the flavor profile. UV treatment enhancing key aroma compounds (ROAV >1), especially octanal, 1-octen-3-one, ethyl-isovalerate, and 2-pentyl-furan, more effectively than ultrasound (P < 0.05). 420 lipid molecules and 213 metabolites were identified, including 162 differential lipids and 69 differential metabolites (VIP > 1). Correlation analysis indicated that triglycerides, fatty acids, organic acids, and nucleosides were key precursors of flavor. The sensory evaluation demonstrated that ultrasound and UV treatments synergistically enhanced fillet quality. This study introduces an innovative processing method aimed at the industrialized and efficient production of high-quality air-dried aquatic products.

Building strategic human capabilities that drive performance

In the current study, we contend that one way in which the management of people and work impacts organization performance is through building capabilities. More specifically, expanding beyond the traditional HR systems–organization performance research literature, we examine how HR flexibility, technical HRM, strategically-oriented HRM, and workforce strategic importance build a specific type of capabilities, namely organization strategic human capabilities, which in turn drives organization performance. Within a global, cross-industry sample composed of 9,923 individuals from 505 for-profit organizations, HR flexibility, strategically-oriented HRM, and workforce strategic importance were found to have positive effects on organization strategic human capabilities. Our findings also indicate that both technical and strategically-oriented HRM affect organization strategic human capabilities indirectly through HR flexibility. Furthermore, in addition to its positive effect on organization strategic human capabilities, workforce strategic importance was found to moderate HR flexibility’s positive effect on organization strategic human capabilities. Finally, within a subsample composed of 8,060 individuals from 284 for-profit organizations, organization strategic human capabilities were found to be a key proximal precursor of organization performance.

Water structures and anisotropic dynamics at Pt(211)/water interface revealed by machine learning molecular dynamics

Abstract Water molecules at solid–liquid interfaces play a pivotal role in governing interfacial phenomena that underpin electrochemical and catalytic processes. The organization and behavior of these interfacial water molecules can significantly influence the solvation of ions, the adsorption of reactants, and the kinetics of electrochemical reactions. The stepped structure of Pt surfaces can alter the properties of the interfacial water, thereby modulating the interfacial environment and the resulting surface reactivity. Revealing the in situ details of water structures at these stepped Pt/water interfaces is crucial for understanding the fundamental mechanisms that drive diverse applications in energy conversion and material science. In this work, we have developed a machine learning potential for the Pt(211)/water interface and performed machine learning molecular dynamics simulations. Our findings reveal distinct types of chemisorbed and physisorbed water molecules within the adsorbed layer. Importantly, we identified three unique water pairs that were not observed in the basal plane/water interfaces, which may serve as key precursors for water dissociation. These interfacial water structures contribute to the anisotropic dynamics of the adsorbed water layer. Our study provides molecular-level insights into the anisotropic nature of water behavior at stepped Pt/water interfaces, which can influence the reorientation and distribution of intermediates, molecules, and ions—crucial aspects for understanding electrochemical and catalytic processes.

Directed evolution and metabolic engineering generate an Escherichia coli cell factory for de novo production of 4-hydroxymandelate

4-hydroxymandelate is a high-value aromatic compound used in the medicine, cosmetics, food, and chemical industry. However, existing natural extraction and chemical synthesis methods are costly and lead to environmental pollution. This study employed metabolic engineering and directed evolution strategies for de novo 4-hydroxymandelate biosynthesis. Two key challenges were addressed: insufficient precursor supply and limited activity of crucial enzymes. Through gene overexpression and multi-level gene interference using CRISPRi, An Escherichia coli chassis capable of producing the key precursor 4-hydroxyphenylpyruvate and the titer reached 5.05 mM (0.91 g/L). A mutant clone was obtained, HmaSV152G, which showed a 5.13-fold improvement in the catalytic rate. During fermentation, a high production of 194.87 mM (32.768 g/L) 4-hydroxymandelate was achieved in 76 h with a batch supply of glucose in a 5-L bioreactor. This study demonstrated the great potential of biosensors in protein engineering and provides a reference for large-scale production of other high-value aromatic compounds.

Molecular–level insights into the synergistic activation of peracetic acid by ultraviolet and ferrous ions for the degradation of sedimentation sludge water in drinking water treatment plants based on Fourier transform-ion cyclotron resonance mass spectrometry

Sedimentation sludge water (SSW) from sedimentation tanks in drinking water treatment plants contains significant amounts of dissolved organic matter (DOM) and precursors of disinfection byproducts, raising increasing concerns about the safety of finished water following SSW recycling. This study explores the alterations in bulk properties and molecular characteristics of DOM in SSW treated with ultraviolet (UV)/ferrous ions (Fe2+) and peracetic acid (PAA) using fluorescence spectroscopy and Fourier transform ion cyclotron resonance mass spectrometry (FT–ICR MS). The primary reactive species, hydroxyl radicals (·OH) and acylperoxy radicals (CH3C(O)OO·) achieved degradation rates of up to 82.0%, eliminating 84.5% of total fluorescent components and reducing molecular intensity and apparent molecular count by 90.9% and 69.8%, respectively. This treatment significantly reduced the aromaticity of DOM, leading to the formation of more oxidized and stable compounds. Reaction mechanisms indicate that ·OH and CH3C(O)OO· primarily facilitate oxygen addition and dehydrogenation, while CH3C(O)OO· promotes decarboxylation through weak electron transfer processes. The treatment preferentially removes complex DOM containing nitrogen and sulfur heteroatoms, which are key precursors of disinfection byproducts. These findings enhance our understanding of DOM transformations during UV/Fe2+/PAA treatment and provide valuable insights into the safe recycling of SSW.

Role of Organic Vapor Precursors in Secondary Organic Aerosol Formation: Concurrent Observations of IVOCs and VOCs in Guangzhou

AbstractSecondary organic aerosol (SOA) formed through the atmospheric transformation of organic vapors constitutes a significant portion of fine particulate matter or PM2.5. While recent laboratory studies underscore the importance of intermediate‐volatility organic compounds (IVOCs) as key precursors to SOA, field observations that recognize the role of both volatile organic compounds (VOCs) and IVOCs in SOA formation remain scarce. In this study, we conducted concurrent measurements of VOCs and IVOCs in ambient air at urban and suburban sites in Guangzhou during a PM2.5 pollution event in winter 2021. The results reveal that between 12:00–15:00 local time, the photochemically adjusted initial concentrations of VOCs at both sites were approximately 7 times higher than that of IVOCs. However, the SOA formation potential (SOAFP) of primary hydrocarbon IVOCs exceeded that of VOCs by over 3–4 times. Receptor modeling results further indicated that while ship emissions contributed to less than 10% of the C2–C22 primary hydrocarbons concentration (VOCs + primary carbonaceous IVOCs), they accounted for the most significant source (approximately 40%) of SOA formation. This study highlights the substantial role of IVOCs in SOA formation and emphasizes the importance of future PM2.5 pollution control measures targeting major IVOCs contributors, such as ship emissions in harbor cities.

Precursors of rock failure under cyclic loading and unloading: From the perspective of energy and acoustics

The precursor characteristics of rock failure under cyclic loading and unloading are crucial to the prevention of underground engineering disasters. Taking sandstone as an example, this work conducted rock failure experiments under uniaxial cyclic loading and unloading combined with active wave velocity and passive acoustic emission (AE). The damage evolution process of rock was analyzed from the perspectives of energy, AE, and wave velocity. The results show that as the cyclic load stress level increases, the rigidity of the rock continuously increases, the proportion of elastic energy may reach a peak, and there will be an extreme time difference between the wave velocity and stress. The occurrence of the peak point of elastic energy proportion is a sufficient and unnecessary condition for the precursor characteristics of rock failure. The appearance of numerous AE events with high amplitude and high count is an effective precursor characteristic of rock failure. The stress continues to increase while wave velocity decreases is a key precursor characteristic of rock failure. There is a clear linear relationship between wave velocity drop and dissipated energy, it implies that both the which can quantitatively evaluate the rock damage under cyclic loading and unloading. The variation of wave velocity exhibits obvious anisotropic characteristics. This paper is not only a beneficial supplement to the theoretical system of rock failure precursors, but also provides new ideas and methods for rock stability monitoring and failure disaster early warning in underground engineering.

Rosmarinic Acid as a Potential Multi-targeted Inhibitor for SAR-CoV-2: An In silico Virtual Screening Approach

Background: Rosmarinic acid, a natural compound found in various plants like rosemary and lemon balm, may have potential as a multi-targeted inhibitor for SARS-CoV-2, a strain of virus responsible for COVID-19. SARS-CoV-2, a fusion protein of S1 and S2 subunits, has multiple precursors angiotensin-converting enzyme2 (ACE2), transmembrane serine protease 2 (TMPRSS2), papain-like protease (PLpro), and 3-chymotrypsin-like protease (3CLpro). The chemical interaction of Rosmarinic acid with SARS-CoV-2 is of major interest reported here. Objective:: The quantitative study of Rosmarinic acid with various precursors of SARS-CoV-2 has been accounted for in detail. Furthermore, the conformational flexibility of Rosmarinic acid has also been investigated during the interaction with four different precursors of SARS-CoV-2. Methods: This investigation delves deeply into the analysis of various aspects, including geometric parameters, atomic charge, the energy gap between the highest occupied and lowest unoccupied molecular orbitals, dipole moments, and the analysis of non-covalent interactions (NCI). Furthermore, the study incorporates molecular docking techniques in conjunction with thorough quantum chemical calculations to provide comprehensive insights. Results: Rosmarinic acid shows promise as a versatile inhibitor of SARS-CoV-2, the virus responsible for COVID-19. It can target multiple key precursors of the virus, including TMPRSS2, angiotensin- converting enzyme2, 3CLpro, and PLpro, found in the fusion protein comprising S1 and S2 subunits. This study delves into the quantitative analysis of Rosmarinic acid's interactions with these precursors. Its adaptable structure allows it to engage with them effectively. Various molecular parameters, including atomic charge, energy gap between molecular orbitals, dipole moment, and noncovalent interactions, are comprehensively explored. Conclusion: Combining molecular docking and quantum mechanics, the findings suggest Rosmarinic acid's potential as a multi-targeted SARS-CoV-2 inhibitor.

In Vitro Modulation of Human Foam Cell Formation and Adhesion Molecules Expression by Ginger Extracts Points to Potential Cardiovascular Preventive Agents.

Recent findings from the World Heart Federation (WHF) reported a significant increase in cardiovascular disease (CVD)-related deaths, highlighting the urgent need for effective prevention strategies. Atherosclerosis, a key precursor to CVD, involves the accumulation of low-density lipoprotein (LDL) and its oxidation within the endothelium, leading to inflammation and foam cell formation. Ginger extracts, known for their antioxidative and anti-inflammatory properties, show promise in preventing CVD initiation by inhibiting LDL oxidation and reducing foam cell formation. Our results revealed that the active fractions in ginger extracts had antioxidative effects, particularly fractions D and E. Further research is needed to identify the active compounds in these fractions and understand their mechanisms of action. In this context, microfluidic models could offer insights into the effects of ginger on monocyte recruitment in a more physiologically relevant context. Overall, ginger extracts represent a potential novel treatment for preventing CVD initiation, but additional studies are necessary to identify the active molecules in these fractions.