Specific Compounds Research Articles

Dry-aged beef quality with the addition of Mucor flavus – Sensory, chemosensory and fatty acid analysis

Dry-aged beef is a premium product known for its unique taste and aroma. These characteristics are thought to partially depend on the composition of the microorganisms present on the meat surface during ageing. Recently several attempts to standardise this process were made. This study aimed to assess the effect of a fungal biostarter application on the profile of volatile compounds, fatty acid composition and sensory quality of dry-aged beef. The Longissimus muscle used in the experiment originated from 20 crossbred (10 heifers and 10 steers) animals from the crossing of Holstein-Friesian cows with beef breed bulls. A fungal biostarter composed of Mucor flavus strain KKP2092p was used for meat inoculation. Half of the material was aged without the use of a biostarter (Control samples). The dry-ageing of the meat was performed at a temperature of 1.5 °C with approximately 80–90 % relative humidity for 28 days. The use of Mucor flavus KKP2092p improved meat quality attributes (aroma liking, flavour and overall liking) as a result of the formation of specific volatile compounds. The profile of volatile compounds in the meat aged with Mucor flavus and control variants was differentiated. This study also indicated that Mucor flavus biostarter had an impact on the specific fatty acid composition. An insignificant effect of Mucor flavus on lipid oxidation expressed as mg/kg of malonaldehyde was also observed.

Revolution in malaria detection: unveiling current breakthroughs and tomorrow's possibilities in biomarker innovation.

The ongoing battle against malaria has seen significant advancements in diagnostic methodologies, particularly through the discovery and application of novel biomarkers. Traditional diagnostic techniques, such as microscopy and rapid diagnostic tests, have their limitations in terms of sensitivity, specificity, and the ability to detect low-level infections. Recent breakthroughs in biomarker research promise to overcome these challenges, providing more accurate, rapid, and non-invasive detection methods. These advancements are critical in enhancing early detection, guiding effective treatment, and ultimately reducing the global malaria burden. Innovative approaches in biomarker detection are leveraging cutting-edge technologies like next-generation sequencing, proteomics, and metabolomics. These techniques have led to the identification of new biomarkers that can be detected in blood, saliva, or urine, offering less invasive and more scalable options for widespread screening. For instance, the discovery of specific volatile organic compounds in the breath of infected individuals presents a revolutionary non-invasive diagnostic tool. Additionally, the integration of machine learning algorithms with biomarker data is enhancing the precision and predictive power of malaria diagnostics, making it possible to distinguish between different stages of infection and identify drug-resistant strains. Looking ahead, the future of malaria detection lies in the continued exploration of multi-biomarker panels and the development of portable, point-of-care diagnostic devices. The incorporation of smartphone-based technologies and wearable biosensors promises to bring real-time monitoring and remote diagnostics to even the most resource-limited settings.

A comparative analysis on impact of drying methods on metabolite composition in broccoli microgreens

This study evaluated the effect of three preparation methods—fresh, microwave drying, and air fryer drying—on the bioactive compounds in broccoli microgreens. Microgreens, harvested 12 days after sowing, were processed and analyzed using LC-MS/MS. The data analysis involved ANOVA, Tukey's HSD, heatmaps, PCA, hierarchical clustering, and KEGG pathway analysis. While ANOVA showed no significant differences (P > 0.05) in the total quantity of compounds between the methods, the presence or absence of specific compounds varied significantly (P < 0.05) between the Fresh, Microwaved, and Air Fried Samples. Heatmap analysis indicated a moderate positive correlation between the Fresh Sample and both processed samples. PCA and KMeans clustering revealed distinct differences in compound concentrations across the methods, with box plots highlighting variability within clusters. The dominant compounds varied, with the Fresh Sample exhibiting the highest mean antioxidant and anticancer activity. All methods primarily affected metabolic and secondary biosynthesis pathways. This study underscores the importance of preparation methods in influencing the nutritional and bioactive compound composition of broccoli microgreens, with implications for food science and metabolic research. Optimizing these techniques could further enhance their health benefits.

Advances in Cysteine Protease B Inhibitors for Leishmaniasis Treatment.

The expression and release of cysteine proteases by Leishmania spp. and their virulence factors significantly influence the modulation of host immune responses and metabolism, rendering cysteine proteases intriguing targets for drug development. This review article explores the substantial role of cysteine protease B (CPB) in medicinal chemistry from 2001 to 2024, particularly concerning combatting Leishmania parasites. We delve into contemporary advancements and potential prospects associated with targeting cysteine proteases for therapeutic interventions against leishmaniasis, emphasizing drug discovery in this context. Computational analysis using the pkCSM tool assessed the physicochemical properties of compounds, providing valuable insights into their molecular characteristics and drug-like potential, enriching our understanding of the pharmacological profiles, and aiding rational inhibitor design. Our investigation highlights that while nonpeptidic compounds constitute the majority (69.2%, 36 compounds) of the dataset, peptidomimetic- based derivatives (30.8%, 16 compounds) also hold promise in medicinal chemistry. Evaluating the most promising compounds based on dissociation constant (Ki) and half maximal inhibitory concentration (IC50) values revealed notable potency, with 41.7% and 80.0% of nonpeptidic compounds exhibiting values < 1 μM, respectively. On the other hand, all peptidic compounds evaluated for Ki (43.8%) and IC50 (31.3%) obtained values < 1 μM, respectively. Further analysis identified specific compounds within both categories (nonpeptidic: 1, 2, and 4; peptidic: 48-52) as particularly promising, warranting deeper investigation into their structure-activity relationships. These findings underscore the diverse landscape of inhibitors in medicinal chemistry and highlight the potential of both nonpeptidic and peptide-based compounds as valuable assets in therapeutic development against leishmaniasis.

The ethanol extract of Sargassum duplicatum as an ovicidal agent against Aedes aegypti

Dengue hemorrhagic fever (DHF) is a major health concern in tropical and subtropical countries. Indonesia has DHF cases perennially every year. On the other hand, Indonesia is abundant with seaweed (Sargassum duplicatum), which can be found across its seashore. The macroalgae contains secondary metabolites with ovicidal activity; hence, it has the potential to be utilized in suppressing the Aedes aegypti. The aim of this study was to determine the ovicidal activity of S. duplicatum against the Ae. aegypti eggs. The algae were macerated with ethanol 70% before being subjected to qualitative phytochemical screenings. The ovicidal tests were conducted with an extract concentration of 50 ppm, 100 ppm, 500 ppm, 1000 ppm, and 1500 ppm, while distilled water was used as the control. The hatchability of Ae. aegypti was observed 24 hours a day for 4 days and the larval development was investigated under a microscope. Phytochemical screenings revealed that the extract was positive containing alkaloids, flavonoids, steroids, saponins, and phenols. The hatchability of Ae. aegypti eggs were significantly reduced following the S. duplicatum extract exposure for four days (p=0.000). The extract had LC50 of 828.653 ppm and LC50 of 1786.09 ppm for the ovicidal activity against Ae. aegypti eggs. The concentration of ethanol extract of S. duplicatum did not affect the mosquito development from larvae to adult stage (p=0.263). Further research is needed to explore the effect of specific compounds contained in the S. duplicatum and investigate their ovicidal potential.

Synthesis and antifungal activity of novel piperidinyl thiazole derivatives.

As an investigative program around the development of novel oomycetes fungicides, a systematic exploration of piperidinyl thiazole fungicides employing a bioisosteric replacement strategy was planned. A series of novel piperidinyl thiazole analogues were designed, synthesised, and evaluated as fungicides in vitro and in vivo against three oomycete fungal pathogens: Phytophthora infestans (P. infestans), Plasmopara viticola (P. viticola), and Pseudoperonospora cubensis (P. cubensis). Variation at four different regions of piperidinyl thiazole fungicides like Oxathiapiprolin and Fluoxapiprolin was considered. All variations delivered excellent in vitro and in vivo activity against P. infestans at extremely low concentrations. O-linked heterocyles, bicyclic piperidines, and sulfoximine-substituted aryls demonstrated the most robust transfer of in vitro activity into the greenhouse, while pyridones, acylated sulfoximines, and sultams showed less consistent results concerning the transfer. Specific compounds were selected for deeper evaluation of oomycetes activity. Several of them with representatives of all the series showed an excellent in vivo activity against P. viticola and P. cubensis. Among the most active compounds, P14 and P25 were further profiled in advanced studies and were found to have a robust curative potential. P14, P15, and P25 provided excellent control of P. infestans (in potato), P. viticola (in grapes), and P. cubensis (in cucumber) in field trials at dose rates of 20 and 30 g per hectare. A bioisosteric replacement strategy was successfully employed to identify novel piperidine thiazole derivatives with robust and commercially interesting control of oomycetes diseases in the greenhouse and under field conditions. A systematic exploration of various modifications of the piperidine thiazole class and their structure activity relationships was described. © 2024 Society of Chemical Industry.

Large-scale deep learning identifies the antiviral potential of PKI-179 and MTI-31 against coronaviruses

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has led to the global pandemic of Coronavirus Disease (2019) (COVID-19), underscoring the urgency for effective antiviral drugs. Despite the development of different vaccination strategies, the search for specific antiviral compounds remains crucial. Here, we combine machine learning (ML) techniques with in vitro validation to efficiently identify potential antiviral compounds. We overcome the limited amount of SARS-CoV-2 data available for ML using various techniques, supplemented with data from diverse biomedical assays, which enables end-to-end training of a deep neural network architecture. We use its predictions to identify and prioritize compounds for in vitro testing. Two top-hit compounds, PKI-179 and MTI-31, originally identified as Pi3K-mTORC1/2 pathway inhibitors, exhibit significant antiviral activity against SARS-CoV-2 at low micromolar doses. Notably, both compounds outperform the well-known mTOR inhibitor rapamycin. Furthermore, PKI-179 and MTI-31 demonstrate broad-spectrum antiviral activity against SARS-CoV-2 variants of concern and other coronaviruses. In a physiologically relevant model, both compounds show antiviral effects in primary human airway epithelial (HAE) cultures derived from healthy donors cultured in an air-liquid interface (ALI). This study highlights the potential of ML combined with in vitro testing to expedite drug discovery, emphasizing the adaptability of AI-driven approaches across different viruses, thereby contributing to pandemic preparedness.

Per- and Polyfluoroalkyl (PFAS) Disruption of Thyroid Hormone Synthesis.

Per- and polyfluoroalkyl substances (PFAS) are a group of environmental pollutants that have been linked to a variety of health problems in humans, including the disruption of thyroid functions. Herein, for the first time, the impact of PFAS on thyroid hormone synthesis is shown. Mid- to long-chain PFAS impact thyroid hormone synthesis by changing the local hydrogen bond network as well as the required orientation of hormonogenic residues, stopping the production of thyroxine (T4). Furthermore, the toxic effects of sulfonic PFAS are more prominent than those of carboxylic PFAS, highlighting that the exposure to these specific compounds can pose greater problems for thyroid homeostasis.

Ge-Zhi-Jie-Jiu decoction alleviates alcoholic liver disease through multiple signaling pathways

Ethnopharmacological relevanceAlcoholic liver disease (ALD) is a growing public health concern caused by excessive alcohol consumption, but effective treatments are limited. Ge-Zhi-Jie-Jiu decoction (JJY) is a modified traditional Chinese herbal remedy that aims to alleviate ALD. This formula contains various components such as Ge Hua, Ge Gen, Zhi Ju Zi, and other medicinal-food herbs. However, the specific pharmacotherapeutic compounds of JJY and its pharmacological mechanisms remain unclear. Aim of the studyThis study aimed to elucidate the molecular mechanism and pharmacodynamic basis of JJY in treating ALD. Materials and methodsUPLC-Q-Orbitrap HRMS, HPLC fingerprinting, and LC-MS techniques were used for the composition identification and quality control of JJY. The pharmacological components and molecular mechanisms of JJY in anti-ALD were then predicted using network pharmacology and molecular docking approaches. Ultimately, an acute alcoholic liver injury mouse model was developed, and the potential mechanisms were verified by hematoxylin-eosin (H&E), Oil Red O, and TUNEL staining, real-time fluorescence quantitative PCR (RT-qPCR), Western blot (WB) and molecular docking analysis. ResultsThe results showed that the main components of JJY are organic acids, flavonoids, and isoflavonoids, in which puerarin, daidzein, glycitein, ononin, quercetin, and tectorigenin can be used as the indicator components of JJY. In addition, JJY might ameliorate ALD through several pathways, including potentially promoting alcohol metabolism via alcohol-metabolizing enzymes, and possibly inhibiting oxidative stress, inflammation and apoptosis via the Nrf2/Keap1/HO-1 and MAPK signaling pathways. Furthermore, JJY may also alleviated hepatic lipid accumulation through the PPARα signaling pathway. ConclusionsJJY has significant anti-ALD efficacy with multiple mechanisms. This study offers a solid experimental foundation for JJY's development as a medicine with anti-ALD characteristics and elucidates its probable active components.

Comprehensive Secondary Metabolite Profiling and Antioxidant Activity of Aqueous and Ethanol Extracts of Neolamarckia cadamba (Roxb.) Bosser Fruits.

Neolamarckia cadamba (Rubiaceae) is a well-recognized medicinal plant with recorded therapeutical attributes. However, a thorough assessment of active compounds in its fruits is lacking, limiting their use and valorization in pharmacological industries. Thus, this study investigated variations in the fruits' secondary metabolite (SM) profiles, as well as antioxidant activities in aqueous (WA) and ethanol (ET) extracts. Liquid chromatography-electrospray ionization tandem mass spectrometry identified 541 SMs, of which 14 and 1 (di-O-glucosylquinic acid) were specifically detected in ET and WA, respectively. Phenolic acids (36.97%), flavonoids (28.10%), terpenoids (12.20%), and alkaloids (9.98%) were the dominant SMs. The SM profiles of the fruits in WA and ET were quite different. We revealed 198 differentially extracted (DE) metabolites between WA and ET, including 62 flavonoids, 57 phenolic acids, 45 terpenoids, 14 alkaloids, etc. Most DE flavones (36 out of 40), terpenoids (45 out of 45), and alkaloids (12 out of 14) had higher content in ET. Catechin and its derivatives, procyanidins, and tannins had higher content in WA. ABTS and DPPH assays showed that the antioxidant activity of ET was significantly higher than that of WA. Our findings will facilitate the efficient extraction and evaluation of specific active compounds in N. cadamba.

Daily Orange Consumption Reduces Hepatic Steatosis Prevalence in Patients with Metabolic Dysfunction-Associated Steatotic Liver Disease: Exploratory Outcomes of a Randomized Clinical Trial.

Background: Consumption of flavonoid-rich orange juice has been shown to reduce adiposity and liver steatosis in murine models of diet-induced obesity. However, little is known about the effects of whole orange intake, independent of body weight changes, on liver function and steatosis in individuals with metabolic dysfunction-associated steatotic liver disease (MASLD). The goal is to understand the direct impact of orange consumption on metabolic health. Methods: Sixty-two men and women aged 30-65 with MASLD (Controlled Attenuation Parameter, (CAP) > 275 dB/m) were randomly assigned to consume either 400 g of whole oranges or non-citrus fruits daily for 4 weeks. Baseline evaluations included medical assessments, blood tests, and body composition. Liver health was assessed using transient elastography (FibroScan®) for steatosis and fibrosis, conducted by blinded personnel. This clinical trial was registered at ClinicalTrials.gov (NCT05558592). Results: After 4 weeks of orange supplementation, liver steatosis decreased in the treatment group, with 70.9% showing steatosis compared to 100% in controls (p < 0.004), indicating a 30% reduction in liver disease prevalence. There were no significant changes in fibrosis or plasma liver enzymes, though plasma gamma glutaril transferase (GGT) levels decreased significantly. Body weight, waist circumference, body composition, lipid profile, fasting glucose, insulin, and C-reactive protein levels remained unchanged. Dietary analysis revealed no change in caloric intake, but vitamins C, A, thiamine, and riboflavin increased in the orange group. Conclusions: Our findings suggest that phytochemical-rich foods, especially whole fruits like oranges, may enhance liver function as an adjunct treatment for MASLD. The notable reduction in liver steatosis prevalence occurred independently of body weight changes. Further studies are needed to investigate the long-term effects of orange supplementation on steatosis and fibrosis progression and to identify the specific bioactive compounds and mechanisms involved.

Characterization of flax genetic resources in Türkiye through variance analysis of antioxidant, phenolic compound and fatty acid contents

This study was conducted in 2021 using seeds from 10 different flax cultivars (Sarı 85, Cill 1351, Cill 1370, Cill 1400, Cill 1412, Larnaka, Milas, Newtürk, and Dilman) in the Ankara ecology. The study investigated the oil content, protein content, fatty acid composition, antioxidant capacities, and specific phenolic compound contents of these seeds. Correlations among the bioactive compound contents of flax seeds were elucidated using Principal Component Analysis (PCA) and Heatmap analysis. As a result of the research, statistically significant differences were found among the seed properties of the varieties. According to the PCA method, the correlation among fatty acids was determined as 71.2% (PC1+PC2), while the correlation between phenolic compounds and antioxidants was determined as 60.4% (PC1+PC2). In the study, the highest oil content was obtained in the Newtürk variety with 35.3%, while the lowest oil content was obtained in the Larnaka variety with 32.2%. The highest α-linolenic acid (C18:3) ratio of 53.9% was detected in the Newtürk variety, while the lowest α-linolenic acid (C18:3) ratio of 46.8% was obtained from the Cill1423 variety. Ferulic (Cill 1351: 18.51 µg/g) and protocatechuic (Cill 1423: 20.83 µg/g) acids were found to be the most abundant compounds in flax seeds. In the research, it was determined that the Cill 1351 (4.08 mg trolox/g) and Dilman (4.16 mg trolox/g) varieties had higher antioxidant capacities than the other varieties.

Relationship between consumer acceptance, sensory characteristics, and physicochemical characteristics of "Fuji" apples from different origins.

This study examines the acceptance of young Chinese consumers for different "Fuji" apples, focusing on their sensory characteristics and physicochemical foundations. The sensory attributes of the samples were evaluated using a combination of static descriptive analysis (DA) and temporal check-all-that-apply fading (TCATA-fading) methods. Furthermore, the volatile compounds, soluble sugars, organic acids, and textural parameters of the samples were analyzed. The findings revealed that participants favored apples that were perceived as "sweet," "crunchy," "juicy," and "aromatic." The results from the DA indicated that certain sensory attributes, such as "sweet," "vanilla," "honey," and "pear" positively influenced acceptance, while attributes like "sour," "hard," and "grass" had a negative impact. The findings from both the DA and TCATA-fading methods were consistent with each other. In terms of dynamic evaluation, sweetness, and sourness were the initial perceptions, followed by a range of other flavors. Notably, our data suggested that sweetness perception could be enhanced by attributes such as "honey" and "banana." Additionally, the sugar-acid ratio and specific volatile compounds, including hexanal, (E)-2-hexenal, β-damascenone, butyl acetate, and propyl 2-methylbutyrate, were found to influence the perception of sweetness in apples. PRACTICAL APPLICATION: This study helps to understand the effect of different origins on the acceptance of "Fuji" apples and to know the sensory and material basis for the emergence of such differences. It is beneficial for growers and marketers to improve 'Fuji' apples.

Design of experiment approach to boost volatile production from kiwi byproducts

Design of Experiments (DoE), is a tool to explore relationships between factors and responses of a system. DoE and response surface methodology are increasingly used in different fields, but their application are limited in the valorization of residual biomass and agro-industrial by-products. Agro-industrial biomass residues can be eco-friendly converted into high-value compounds through bioprocesses. This approach identified key factors and predicted optimal conditions for enhancing microbial growth and the production of specific compounds or volatile classes. Lactiplantibacillus plantarum 4193 and Lacticaseibacillus paracasei 2243, were identified as the best starters while the production of methyl heptenone is influenced by fermentation time and pH. This out-turn in the generation of aromatically rich biomass, which can be utilised as a food ingredient or for the extraction of specific volatile compounds, and employed as flavouring agents. This study underlines the potential of fermentation in maximizing the value of unripe kiwi biomass.

PSLBI-7 Coating extruded kibble with increasing levels of free fatty acids does not decrease palatability or impact e-nose odor profiles

Abstract Complete uncoated extruded kibble was coated with 5% by weight premium poultry fat (5,000 ppm Naturox, 0.57% FFA; Tyson, Springdale, AR) spiked with 0, 5, 10, 15, or 20 percent free fatty acids (Oleic acid, Millipore Sigma. Burlington, MA), and 3% liquid chicken-based palatant (Tyson, Springdale, AR). Kibbles were then utilized in oral palatability (n = 20 dogs; 10 male, 10 female), aromatic palatability (n = 20 dogs; 10 male, 10 female), and apparent total tract digestibility (ATTG; n = 36 dogs; 18 male, 18 female). Kibble odors were by ultra-fast gas chromatography e-nose (AlphaMOS, Toulouse, France), and SPME GC-MS (MUMC, Columbia, MO). In the aromatic palatability trials, there were no significant differences in first approach (P ≥ 0.21), percent interaction time (P ≥ 0.16), or interaction ratio (P ≥ 0.94). In the oral palatability trials, there were no significant differences in first approach (P ≥ 0.26), first bite (P ≥ 0.50), percent consumed (P ≥ 0.15), or intake ratio (P ≥ 0.59). There was a significant increase in fat digestibility among diets coated with 20% FFA compared with the uncoated diet (P = 0.02), with intermediate diets showing a slight numerical increase but no significant difference. However, there was no significant difference in protein, carbohydrate, or dry matter digestibility (P ≥ 0.06). Principle component analysis of e-nose peaks showed minimal odor changes between samples (DI = -3). SPME GC-MS analysis identified 16 compounds correlated with FFA percentage (r2 ≥ 0.50). When used to coat kibble, poultry fat with up to 20% FFA did not appear to negatively impact palatability or overall odor profile, though it did modify specific volatile compounds.

Salivary Protein Sfapyrase of Spodoptera frugiperda Stimulates Plant Defence Response.

Plants have developed various resistance mechanisms against herbivorous insects through prolonged coevolution. Plant defence responses can be triggered by specific compounds present in insect saliva. Apyrase, a known enzyme that catalyzes the hydrolysis of adenosine triphosphate (ATP) and adenosine diphosphate (ADP) into adenosine monophosphate (AMP) and inorganic phosphorus, has recently been identified in some herbivorous insects. However, whether insect salivary apyrase induces or inhibits plant responses remains poorly understood. In this study, we identified an apyrase-like protein in the salivary proteome of the fall armyworm, Spodoptera frugiperda, named Sfapyrase. Sfapyrase was primarily expressed in the salivary gland and secreted into plants during insect feeding. Transient expression of Sfapyrase in tobacco and maize enhanced plant resistance and resulted in decreased insect feeding. Knockdown of Sfapyrase through RNA interference led to increased growth and feeding of S. frugiperda. Furthermore, we showed that Sfapyrase activates the jasmonic acid signalling pathway and promotes the synthesis of secondary metabolites, especially benzoxazinoids, thereby enhancing resistance to S. frugiperda. In summary, our findings demonstrated that Sfapyrase acts as a salivary elicitor, inducing maize jasmonic acid defence responses and the production of insect-resistant benzoxazinoids. This study provides valuable insights into plant-insect interactions and offers potential targets for developing innovative insect pest management strategies.

Exploring Cannabis sativa L for Anti-Alzheimer Potential: An Extensive Computational Study including Molecular Docking, Molecular Dynamics, and ADMET Assessments

Introduction: Cholinesterase enzymes play a pivotal role in hydrolyzing acetylcholine, a neurotransmitter crucial for memory and cognition, into its components, acetic acid, and choline. A primary approach in addressing Alzheimer's disease symptoms is by inhibiting the action of these enzymes. Method: With this context, our study embarked on a mission to pinpoint potential Cholinesterase (ChE) inhibitors using a comprehensive computational methodology. A total of 49 phytoconstituents derived from Cannabis sativa L underwent in silico screening via molecular docking, pharmacokinetic and pharmacotoxicological analysis, to evaluate their ability to inhibit cholinesterase enzymes. Out of these, two specific compounds, namely tetrahydrocannabivarin and Δ-9- tetrahydrocannabinol, belonging to cannabinoids, stood out as prospective therapeutic agents against Alzheimer's due to their potential as cholinesterase inhibitors. These candidates showcased commendable binding affinities with the cholinesterase enzymes, highlighting their interaction with essential enzymatic residues. objective: Our study aims to pinpoint potential Cholinesterase (ChE) inhibitors derived from Cannabis sativa L using molecular docking, pharmacokinetic, and pharmacotoxicological analysis. Result: They were predicted to exhibit greater binding affinities than Rivastigmine and Galantamine. Their ADMET assessments further classified them as viable oral pharmaceutical drugs. They are not expected to induce any mutagenic or hepatotoxic effects and cannot produce skin sensitization. In addition, these phytoconstituents are predicted to be BBB permeable and can reach the central nervous system (CNS) and exert their therapeutic effects. To delve deeper, we explored molecular dynamics (MD) simulations to examine the stability of the complex formed between the best candidate (Δ-9-tetrahydrocannabinol) and the target proteins under simulated biological conditions. The MD study affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes Conclusion: Our research outcomes provide valuable insights, offering a clear direction for the pharmaceutical sector in the pursuit of effective anti-Alzheimer treatments.

Integrated Metabolomics and Proteomics Analysis Provides Insights into the Formation of Volatile Compounds in Three Different Polyembryonic Mango Cultivars.

Understanding volatile compound formation is critical for enhancing the flavor quality of mangoes. Integrated untargeted metabolomics and proteomics were employed to explore volatile compound formation in three different polyembryonic mango cultivars ("Ah Ping," "Rosa," and "Rosigold"). A total of 87 volatile compounds were identified using SPME-GC-MS. Untargeted metabolomics and proteomics resulted in identification of 508 metabolites and 4481 proteins, respectively. Integrative analysis revealed that the volatile compound formation was influenced by fatty acids, amino acids, pentose, and hexose, as well as terpenoid metabolisms. Specifically, upward expression of core enzymes in lipoxygenanse pathway was responsible for the higher levels of some C6 and C9 volatile compounds in "Ah Ping." The differential expression of key enzymes in fatty acid degradation facilitates the varied contents of straight-chain volatile compounds. The upregulation of glutamate decarboxylase and branched-chain amino acid aminotransferase upstream of butanoate metabolism led to the highest levels of butyl esters in "Ah Ping." Furthermore, the different levels of volatile furan and pyran compounds might be attributed to differential expression of critical enzymes in pentose and hexose metabolism. These findings established a metabolic and proteomic map unraveling the biosynthesis of specific volatile compounds and provided insights into understanding the characteristic flavor of mango.

The aroma transformation of Japanese sea bass (Lateolabrax japonicas) through endogenous enzyme incubation during the lag phase of attached microorganisms

Endogenous enzymes play a crucial role in determining fish product aroma. However, the attached microorganisms can promote enzyme production, making it challenging to identify specific aromatic compounds resulting from endogenous enzymes. Thus, we investigated the aroma transformation of Japanese sea bass through enzymatic incubation by controlling attached microorganisms during the lag phase. Our results demonstrate that enzymatic incubation significantly enhances grassy and sweet notes while reducing fishy odors. These changes in aroma are associated with increased levels of 10 volatile compounds and decreased levels of 3 volatile compounds. Among them, previous studies have reported enzyme reaction pathways for octanal, 1-nonanal, vanillin, indole, linalool, geraniol, citral, and 6-methyl-5-hepten-2-one; however, the enzymatic reaction pathways for germacrene D, beta-caryophyllene, pristane, 1-tetradecene and trans-beta-ocimene remain unclear. These findings provide novel insights for further study to elucidate the impact of endogenous enzymes on fish product aromas.

QSPR-based prediction model for the melting point of polycyclic aromatic hydrocarbons using MLR and ANN methods

The melting point is an important property that helps generate specific compounds with desired thermos-physical properties. Much work has been done applying quantitative structure-property relationships to improve the melting-point correlations, but they are unreliable. This gap might come from the melting point's sensitivity for small molecular variations and descriptors, which currently do not fully consider all factors determining melting behavior. In this work, we provide a QSPR model for predicting the melting point of a heterogeneous polycyclic aromatic hydrocarbons dataset. The model was generated using a robust hybrid linear approach (Genetic Algorithm-Multiple Linear Regression) and a nonlinear approach named Artificial Neural Network (ANN). Three descriptors were chosen to explain the influence of molecular weight and symmetry on melting point. The resulting QSPR model can model melting-point behavior with an RMSE of 34.88K, a coefficient correlation value of R²=0.887, and a prediction coefficient of Q²LOO= 0.863. This study reveals that the results produced by MLR were appropriate and served to predict melting points. However, compared to the results obtained by the ANN model, we conclude that the latter is more effective and better than the MLR model. Based on the results, our suggested model may be effective in predicting melting points, and the selected descriptors play essential roles in determining melting points.