Antioxidant Compounds Research Articles

Effects of Nitrogen Deficiency on the Photosynthesis, Chlorophyll a Fluorescence, Antioxidant System, and Sulfur Compounds in Oryza sativa.

Decreasing nitrogen (N) supply affected the normal growth of Oryza sativa (O. sativa) seedlings, reducing CO2 assimilation, stomatal conductance (gs), the contents of chlorophylls (Chl) and the ratio of Chl a/Chl b, but increasing the intercellular CO2 concentration. Polyphasic chlorophyll a fluorescence transient and relative fluorescence parameters (JIP test) results indicated that N deficiency increased Fo, but decreased the maximum quantum yield of primary photochemistry (Fv/Fm) and the maximum of the IPphase, implying that N-limiting condition impaired the whole photo electron transport chain from the donor side of photosystem II (PSII) to the end acceptor side of PSI in O. sativa. N deficiency enhanced the activities of the antioxidant enzymes, such as ascorbate peroxidase (APX), guaiacol peroxidase (GuPX), dehydro-ascorbate reductase (DHAR), superoxide dismutase (SOD), glutathione peroxidase (GlPX), glutathione reductase (GR), glutathione S-transferase (GST) and O-acetylserine (thiol) lyase (OASTL), and the contents of antioxidant compounds including reduced glutathione (GSH), total glutathione (GSH+GSSG) and non-protein thiol compounds in O. sativa leaves. In contrast, the enhanced activities of catalase (CAT), DHAR, GR, GST and OASTL, the enhanced ASC-GSH cycle and content of sulfur-containing compounds might provide protective roles against oxidative stress in O. sativa roots under N-limiting conditions. Quantitative real-time PCR (qRT-PCR) analysis indicated that 70% of the enzymes have a consistence between the gene expression pattern and the dynamic of enzyme activity in O. sativa leaves under different N supplies, whereas only 60% of the enzymes have a consistence in O. sativa roots. Our results suggested that the antioxidant system and sulfur metabolism take part in the response of N limiting condition in O. sativa, and this response was different between leaves and roots. Future work should focus on the responsive mechanisms underlying the metabolism of sulfur-containing compounds in O. sativa under nutrient deficient especially N-limiting conditions.

Research Progress of Pharmacological Mechanism of Cistanche in the Treatment of Vascular Dementia

Vascular dementia is one of clinical common type of dementia, its pathogenesis is complex, the incidence of rising trend year by year, the serious influence the patient's life and health. In the category of traditional Chinese medicine, vascular dementia belongs to the category of "dementia", and its etiology and pathogenesis are mostly related to "deficiency of kidney essence". Studies have found that Cistanche deserticola is a traditional Chinese medicine with a high frequency in the treatment of vascular dementia. It has the effects of toning kidney Yang, nourishing essence blood, moistening intestine and purging, and has definite advantages in preventing vascular dementia. C. deserticola chemical composition including echinacea glycosides, mullein indican, c. deserticola total glycosides, phenylethyl alcohol glycosides, flavonoids and polysaccharides, removal of oxygen free radicals and improve antioxidant compounds with resistance to oxidative stress; It plays an anti-vascular dementia role by clearing β-amyloid protein, reducing neuronal apoptosis, protecting hippocampal neurons, and regulating neurotransmitters to protect cholinergic nerves. This article reviews the pharmacological effects of cistanche deserticola on vascular dementia. As to provide theoretical basis for the use of c. deserticola and evidence-based support.

Formulation of Lotion with Ethanol Extract of Curcuma manga Val. as UV B Sunscreen and Activity Test using UV-Vis Spectrophotometry

Temu mango (Curcuma manga Val) is a rhizome plant native to Indonesia that contains curcuminoid and flavonoid antioxidant compounds. These compounds are thought to have activity as UV light protectors, especially UV B. This study uses a qualitative test of the compound content in temu mango followed by formulation and activity testing of water in oil (w/o) sunscreen lotion of temu mango in vitro. Optimization of w/o lotion formulation uses Design Expert® (DE) software version 9.0.4.1 with the Simplex Lattice Design method. The DE software obtained 13 runs of w/o lotion formula and continued with physical properties evaluation to determine the optimum formula. The optimum formula of lotion w/o predicted by DE software was tested for physical stability for four weeks, SPF test, percent pigmentation, and percent erythema using UV-Vis spectrophotometry. The results of the study show that temu mango extract was found to provide an SPF value at a concentration of 0.3 mg/mL with an SPF value of 16.62. The results of the optimum formula of lotion w/o were 7%glycerin, 7% cera alba, 5% cetyl alcohol with a value of stickiness of 0.70 ± 0.03 seconds, spreadability of 13.20 ± 0.83 cm2, and viscosity of 95.19 ± 3.06 dPa.s. Referring to the storage results, the optimum formula of w/o lotion from temu mango extract was stable during one month of storage. The w/o lotion in the optimum formula produced an SPF value of 15.06 ± 0.39, percent erythema of 10.95%, and percent pigmentation of 10.41%.

Uji Aktivitas Antioksidan Ekstrak Kulit Buah Mangga Arumanis (Mangifera Indica L.) dengan Metode DPPH Serta Uji Toksisitasnya

Arumanis mango rind (Mangifera indica L) usually becomes organic waste, but contains flavonoid secondary metabolites. Arumanis mango rind extract was chosen so that it can be used as an antioxidant compound, which is an antidote to free radicals. The aim of this research was to examine the antioxidant activity and toxicity tests of arumanis mango rind extract. The result is that the maximum absorption wave of DPPH is 518 nm, with an absorbance of 0.788. The results of comparative antioxidant activity for gallic acid obtained IC50 = 4.424 µg/mL, while the arumanis mango rind extract sample had an IC50 value = 18.294 µg/mL. For toxicity test results, the LC50 value = 169.043 µg/mL. Based on the research results obtained, it can be concluded that the antioxidant activity of arumanis mango rind extract is classified as very strong (<50 µg/mL) and the toxicity is classified as toxic (<1,000 µg/mL).

Enhancing eco-friendly coatings: Aqueous olive leaves extract fortifies macroalgae-based packaging materials

This study incorporated bioactive compounds extracted from olive leaves (Olea europaea L.) into biodegradable films designed for preserving perishable food items like fruits and vegetables. Olive leaves, sourced from Lesvos island in Greece, yielded three aqueous extracts - OL1, OL2, and OL3 – representing different cultivated species. The antioxidant potential and phenolic compound profile of these extracts were analyzed. Subsequently, these extracts were integrated into 2% sodium alginate solutions, and the resulting mixtures were cast into 90 mm Petri dishes to form solid biofilms. Our findings reveal that the olive leaf extracts offer protection against UV–VIS radiation. Particularly, OL1 showcased the highest antioxidant capacity among the extracts examined. For the solid biofilms, various physical characteristics such as weight, diameter, density, and thickness were measured, alongside evaluating humidity, solubility in water, and water vapor permeability. The rheological properties of these solutions, influenced by temperature and extract addition, affect the viscosity, flow behavior, and gelation capacity, crucial for coating applications. Our research not only explores the impact of olive leaf extracts and glycerol as a plasticizer on biofilm solutions but also sheds light on increased opacity, reduced light absorption, and altered rheological properties. This endeavor aligns with the ongoing pursuit of sustainable packaging alternatives, emphasizing the crucial role of bioactive compounds in enhancing the functionality and eco-friendliness of biodegradable films.

Elaboration and characterization of Pitaya (hylocereus polyrhizus) witbier craft beer

ABSTRACT Beer is the most consumed alcoholic beverage in the world, containing numerous bioactive compounds. The market has innovated to provide better experiences for consumers, such as the development of craft beers with high levels of antioxidant compounds obtained by incorporating fruits. This study aimed to produce a craft beer of the Witbier type added with pitaya (Hylocereus polyrhizus) pulp in different concentrations, evaluating the effects of this addition on the physical-chemical characteristics, the content of phenolic compounds and the antioxidant activity of the drinks. The beers were analyzed for soluble solids, pH, total acidity, dry matter, mineral matter, foam, color, total phenolic compounds, flavonoid content and antioxidant activity using the FRAP, ABTS and DPPH methods. The soluble solids content decreased from 12°Bx to approximately 7.2°Bx, with higher pitaya concentrations (T2 and T3) showing slightly lower final values compared to control beers. The apparent attenuation and alcohol content were significantly higher in beers with 10% and 20% (v/v) pitaya pulp, reflecting more complete fermentation. Beers with higher pitaya concentrations also exhibited notable changes in color parameters, showing increased redness. Total phenolic content did not show statistical variation between treatments and the control, with values between 410 (T2) and 547 (T3) mg AGE L−1. Antioxidant activity, assessed via FRAP (79.7 mg AGE L−1 (T3)), DPPH (475 mg AGE L−1 (T3)), and ABTS (455 mg α-tocopherol L−1 (T3)) methods, and total flavonoids content (12.6 mg QE L−1 (T3)) increased with higher pitaya levels. Overall, pitaya pulp impacted several beer attributes, particularly affecting fermentation, color, and antioxidant properties.

Valorisation of white wine lees: optimisation of subcritical water extraction of antioxidant compounds

This study explored the extraction of antioxidant compounds from white wine lees using subcritical water extraction (SWE). First, SWE was compared to extraction using conventional solvents mixed with water: 50 % methanol, 50 % ethanol and 50 % acetonitrile. The antiradical activity of the extract increased to 12.8 mg TE/g of extract dry matter (DM) using conventional solvents and to 29.2 mg TE/g DM with SWE, compared to the antiradical activity of dried lees, which was 5.7 mg Trolox Equivalent/g of dry matter (mg TE/g DM). Second, SWE conditions were optimised to obtain lees extracts with a high antioxidant activity by applying a Doehlert design and response surface methodology (RSM). The extraction parameters modulated during RSM optimisation were extraction time (t, 15 – 60 min), temperature (T, 100 – 250 °C) and stirring speed (S, 100 – 1000 RPM). Antioxidant activity was assessed using DPPH and FRAP tests, as well as by measuring the Oxygen Consumption Rate (OCR) of lees extracts. Temperature was found to be the main parameter that had a significant effect on antioxidant activity. The results of the RSM showed the optimal conditions (temperature, duration and speed) for attaining maximum antioxidant activity to be: 240 °C, 15 min and 550 RPM respectively. The best-known antioxidant compounds in white wine lees, Total Polyphenol Content (TPC), Glutathione (GSH) and Total Sulfhydryl groups (TSH) were also quantified. Extracts with the highest antioxidant capacity had the highest TPC and TSH concentrations. In conclusion, this study showed (i) that subcritical water extraction is a green process that has potential as an alternative to using conventional solvents for extracting white wine lees, (ii) the chemical components involved in their antioxidant capacity, and (iii) the potential of the lees for oenological and other industrial applications.

Effect of Physical Separation with Ultrasound Application on Brewers' Spent Grain to Obtain Powders for Potential Application in Foodstuffs.

Brewers' spent grain (BSG) is the primary by-product of beer production, and its potential use in food products is largely dependent on its processing, given its moisture content of up to 80%. This study aimed to evaluate the effects of physical separation with ultrasound application on the color, total phenolic content (TPC), antioxidant activity, proximate composition, total dietary fibers, and particle size distribution of BSG powders. Wet BSG (W) was subjected to two processes: one without ultrasound (A) and one with ultrasound (B). Both processes included pressing, convective air-drying, sieving, fraction separation (A1 and B1 as coarse with particles ≥ 2.36 mm; A2 and B2 as fine with particles < 2.36 mm), and milling. The total color difference compared to W increased through both processes, ranging from 1.1 (B1 vs. A1) to 5.7 (B1 vs. A2). There was no significant difference in TPC, but process B powders, particularly B2, showed lower antioxidant activity against ABTS•+, likely due to the release of antioxidant compounds into the liquid fraction during pressing after ultrasound treatment. Nonetheless, process B powders exhibited a higher content of soluble dietary fibers. In conclusion, ultrasound application shows potential for further extraction of soluble fibers. However, process A might be more practical for industrial and craft brewers. Further studies on the use of the resulting BSG powders as food ingredients are recommended.

Factors influencing the bioactivity of natural matrices: The case of osmolarity-dependent modulation of cell viability by different dilutions of camel urines

The widespread practice of dromedary urinotherapy as a remedy for various illnesses, including cancer, is well-established in traditional dromedary countries. Researchers attempted to demonstrate anticancer properties of camel urine through in vitro experiments with debated outcomes. Notably, two critical aspects remained unexplored in those assays: (i) the osmolarity of tested urines, which can significantly influence in vitro results; (ii) the potential morphological changes of cells, following exposure to camel urines. In this study, we addressed these gaps by evaluating the osmolarity-dependent modulation of cell viability in human renal cell lines. In this regard, we assessed the impact of hyperosmolar mannitol-based solutions and dromedary urine on the viability and morphology of human non-tumor (HK2) and tumor renal cells (Caki-1). The results indicate that cell viability or morphology in both HK2 and Caki-1 cells are not significantly affected only if mannitol-induced hyperosmolarity is lower than 500 mOsm/L. Notably, when exposed to urine solution, diluted to <500 mOsm/L, statistically significant antiproliferative effects were observed primarily in Caki-1 cells (in presence of two out of ten tested urine samples). Conversely, alterations in cell morphology were observed exclusively in HK2 cells when exposed to the same diluted camel urines. In order to investigate, at molecular level, the observed antiproliferative effects, a preliminary metabolomics analysis of the tested urine samples was performed to identify potential bioactive compounds. The Nuclear Magnetic Resonance (NMR) metabolic profiling revealed the presence of three antioxidant compounds, namely trigonelline, pyruvic acid and N-acetylglucosamine. In conclusion, our results highlight the importance of considering the critical role of osmolarity when evaluating the bioactive properties of camel urine in vitro, which should not be used to treat any illness as it is. Conversely, it can be considered the possibility to use camel urines as a source of bioactive compounds.

Peperomia pellucida's Ingredients, Antioxidant Properties, and Safe Usage as Food and Herbal Medicine.

Peperomia pellucida (L.) Kunth has traditionally been used as a vegetable and herbal medicine in certain countries, though its safety remains uncertain. In this study, we investigated the plant's ingredients, volatile compounds, antioxidative activities, and toxicity in Drosophila and mice. The results revealed that P. pellucida contains volatile substances that give it a unique flavor, making it suitable for consumption and rich in antioxidant compounds, such as polyphenols, tannins, flavonoids, saponins, alkaloids, and terpenoids. The total phenolic content (TPC) and total flavonoid content (TFC) of the plant extract were 273.33 ± 4.91 mg gallic acid equivalents/g extract and 199.8 ± 0.346 mg quercetin equivalents/g extract, respectively. The remarkable antioxidative properties of the plant extract were demonstrated by nearly doubling the lifespan of Drosophila against oxidative stress. Moreover, the extract did not cause any acute or chronic toxicity in mice after being fed the plant, as indicated by the normal blood parameters and the absence of hepatic shape damage or impaired function. In light of these findings, P. pellucida is deemed safe for consumption and its bioactive ingredients can be extracted to create functional foods and pharmaceuticals.

Ferulic Acid-Loaded Nanostructure Maintains Brain Levels of ACh, Glutamate, and GABA and Ameliorates Anxiety and Memory Impairments Induced by the D-Galactose Aging Process in Rats.

Population aging is a global reality driven by increased life expectancy. This demographic phenomenon is intrinsically linked to the epidemic of cognitive disorders such as dementia and Alzheimer's disease, posing challenges for elderly and their families. In this context, the search for new therapeutic strategies to prevent or minimize cognitive impairments becomes urgent, as these deficits are primarily associated with oxidative damage and increased neuroinflammation. Ferulic acid (FA), a natural and potent antioxidant compound, is proposed to be nanoencapsulated to target the central nervous system effectively with lower doses and an extended duration of action. Here, we evaluated the effects of the nanoencapsulated FA on d-galactose (d-Gal)- induced memory impairments. Male Wistar adult rats were treated with ferulic acid-loaded nanocapsules (FA-Nc) or non-encapsulated ferulic acid (D-FA) for 8weeks concurrently with d-Gal (150mg/kg s.c.) injection. As expected, our findings showed that d-Gal injection impaired memory processes and increased anxiety behavior, whereas FA-Nc treatment ameliorated these behavioral impairments associated with the aging process induced by d-Gal. At the molecular level, nanoencapsulated ferulic acid (FA-Nc) ameliorated the decrease in ACh and glutamate induced by d-galactose (d-Gal), and also increased GABA levels in the dorsal hippocampus, indicating its therapeutic superiority. Additional studies are needed to elucidate the mechanisms underlying our current promising outcomes. Nanoscience applied to pharmacology can reduce drug dosage, thereby minimizing adverse effects while enhancing therapeutic response, particularly in neurodegenerative diseases associated with aging. Therefore, the strategy of brain-targeted drug delivery through nanoencapsulation can be effective in mitigating aging-related factors that may lead to cognitive deficits.

Investigation and Enhancement of the Antioxidant Compound Recovery of Pyrus communis Peel

Investigation and Enhancement of the Antioxidant Compound Recovery of Pyrus communis Peel

Overproduction of gamma-aminobutyric acid and increased antioxidant capacity by Lactiplantibacillus pentosus TEJ4 through optimization by response surface methodology

Lactic Acid bacteria (LAB) are the main producers of bioactive compounds (peptides, exopolysaccharides, antioxidant compounds, gamma-aminobutyric acid-GABA, etc.). Different strains produce at least one metabolite in high quantities as part of their metabolism, however, there are few reports of LAB with the capacity to produce two or more metabolites simultaneously. Due, the ability of 35 LAB strains previously isolated from dairy products, fermented beverages, and honey to produce gamma-aminobutyric acid (GABA) and the antioxidant capacity was determined. Based on analysis of variance and subsequent comparison of means, the Lactiplantibacillus pentosus strain was selected, and subsequently, using a Draper-Lin small composite design, the conditions of the culture medium (MRS broth) were optimized to achieve the highest production of GABA and increase the antioxidant capacity evaluated by the DPPH assay. The optimal conditions for obtaining 7.99 mg/mL of GABA were 100 mM glutamic acid, a pH of 6, a temperature of 40 °C, and 72 h of fermentation. To obtain the highest antioxidant capacity (6.87 µmol TE/mL), 200 mM glutamic acid and a pH of 4.0 were used. We reported an isolated strain of nondairy product (L. pentosus TEJ4) with the capacity to produce both bioactive, GABA, and antioxidants in a single fermentation process in a non-dairy defined medium, which is a feasible alternative to the normal process of producing bioactive compounds.

Utilizing pistachio green hull extract to produce sugar-free muffins with antioxidant and antidiabetic potential

The current study aimed to produce sugar-free muffins containing pistachio green hull extract (PGHE) as a natural source of antioxidant and antidiabetic compounds. The effects of PGHE substitution (1, 2, and 4% w/w) on the total phenolic content, antioxidant activity (DPPH scavenging), inhibition of α-amylase and α-glucosidase activities, storage stability (peroxide value and TBA), physicochemical, and sensory properties of muffins were investigated. The antioxidant activity of samples containing 4 % PGHE, demonstrated a 22-fold increase compared to the control. Furthermore, muffins containing PGHE displayed higher oxidation stability over a 14-day storage period. PGHE could improve α-amylase and α-glucosidase inhibitory activities of muffins up to 7-fold and 2-fold, respectively. Texture analysis revealed that increasing the amount of PGHE decreased the hardness, gumminess, and chewiness of muffins. Incorporation of PGHE into samples had a significant effect on the color. The muffins containing 2 % PGHE had an overall acceptance that was not significantly different from the control.

Ethanolic extraction and GC-MS analysis of antioxidant and anticancer bioactive compounds from Mentha arvensis and Aegle marmelos

Bioactive components used to treat human ailments are abundant in medicinal plants. Mentha arvensis and Aegle marmelos have therapeutic properties due to the presence of many phytonutrients. Gas chromatography–mass spectrometry (GC-MS) was used to evaluate the properties of the antioxidant and anticancer bioactive components found in the ethanolic extracts of Mentha arvensis and Aegle marmelos leaves. The major constituents identified in the leaf extracts were octadecanoic acid, heptadecanoic acid, 15-methyl-9,12,15-octadecatrienoic acid, ethyl ester, hexadecanoic acid, neophytadiene, pentadecane, hexadecane, and 1-octadecanol. Some of these components have antibacterial, antioxidant, anticancer, and anti-inflammatory properties. Among the identified compounds, octadecanoic acid and n-hexadecanoic acid are pivotal for their anticancer and antioxidant effects. The GC–MS characterisation indicated the existence of abundant bioactive compounds, confirming their potential therapeutic activities. This study showed that the leaves of Mentha arvensis and Aegle marmelos could be used as novel sources of antioxidants and anticancer medicines.

Analysis of lipid composition of cell-bound membrane vesicles (CBMVs) derived from endothelial cells

Cell-bound membrane vesicles (CBMVs), a novel type of membrane vesicles, have been identified through a series of characterization tools. However, the lipid composition of CBMVs has not yet been characterized. This study focuses on the differences in lipid composition between CBMVs and cell membranes. In order to determine the lipid composition of CBMVs and cell membranes of Human umbilical vein endothelial cells (HUVECs) and find out differential metabolites, this study was carried out by isolating CBMVs lipids and characterizing them using high-performance liquid chromatography tandem secondary mass spectrometry (LC-MS/MS). The results showed the presence of 213 up-regulated and 726 down-regulated lipids in CBMVs compared to cell membranes which produced CBMVs. There are lipids expressed in CBMVs and not in cell membranes: DGDG 18:0_8:0, DGDG O-8:0_16:1, DGDG O-26:7_26:7, DGDG O-16:3_26:7, TG 15:4_21:5_22:5; 4O, PC 49:11, PG 19:5_38:10, PI 60:14, PI 44:9, PI 25:2, PI 43:5, PI 50:10, PS 55:10. DGDG (digalactosyl diglyceride), MGDG (monogalactosyl diglyceride) belongs to galactosyl diglyceride, promotes fat catabolism, which also has antioxidant and anti-inflammatory effects, and unsaturated diacylglycerols are a class of antioxidant compounds, which enables CBMVs to have a therapeutic potential.

Machine learning and multiple linear regression models can predict ascorbic acid and polyphenol contents, and antioxidant activity in strawberries.

Strawberry is a rich source of antioxidants, including ascorbic acid (ASA) and polyphenols, which have numerous health benefits. Antioxidant content and activity are often determined manually using laboratory equipment, which is destructive and time-consuming. This study constructs a prediction model for antioxidant compounds utilizing machine learning (ML) and multiple linear regression based on environmental, plant growth and agronomic fruit quality-related parameters as well as antioxidant levels. These were studied in three farms at two-week intervals during two years of cultivation. During the ML model screening, artificial neural network (ANN)-boosted models displayed a moderate coefficient of determination (R2) at 0.68-0.78 and relative root mean square error (RRMSE) at 3.8-4.8% in polyphenols and total ASA levels, as well as a high R2 of 0.96 and low RRMSE at <3.0% in antioxidant activity. Additionally, we developed variable selection models regarding the antioxidant activity, and variables two and five (environmental parameters and leaf length, respectively) with high accuracy were selected. The linear regression analysis between the actual and predicted data of antioxidants in the ANN-boosted models revealed high fitness with all parameters in almost all training, validation and test sets. Furthermore, environmental parameters are essential in developing such reliable models. We conclude that ANN-boosted, stepwise and double-Lasso regression models can predict antioxidant compounds with enhanced accuracy, and the relevant parameters can be easily acquired on-site without the need for any specific equipment. © 2024 Society of Chemical Industry.

The use of UV-A radiation for biofortification of lettuce and basil plants with antioxidant phenolic and flavonoid compounds

Stable plant production is a crucial concern of modern agriculture facing increasing food demands and the risk of less predictable weather conditions in the open field. Alternative approaches for plant production are greenhouses and indoor farming. Modern LED-based artificial lighting indoor facilities allow not only to fill the gap in the supply chain of food production, but to produce plants characterized with higher concentration of essential phytochemicals. Thus, in this study, we attempt to analyse the efficiency of short-term supplementation of spectrum within ultraviolet A light (UV-A, 365 nm) to increase the antioxidant potential of leafy plants, assessed by total phenolic (TPC) and flavonoid (TFC) content. To this end, two distinct cultivars of baby leaf lettuce (Lactuca sativa var. crispa L.) and microgreens basil (Ocimum basilicum L.) plants were grown under red-green-blue spectrum supplemented prior to harvest with low doses of UV-A radiation. Analyses showed that UV-A exposition enhanced TPC and TFC with green leaf cultivars, compared to dark-pigmented ones. The analysis also proved that plants exposed to UV-A presented higher overall antioxidant potential measured with 1,1-diphenyl-2-picrylhydrazil (DPPH). Results are crucial for better understanding the potential of UV-A supplementation to produce functional plants which are natural sources of dietary antioxidants.

Investigating the antioxidant potential and mechanism of a hydrazide bioactive component of garlic: insights from density functional theory calculations, drug-likeness and molecular docking studies.

Glutathione remains one of the most efficient antioxidant compounds in living systems, and the biological abilities of hydrazides have been well documented in literature. This study highlights the phytochemical constituents of garlic and the separation of the bioactive benzoic acid, 4-chloro- 1-(4-methoxyphenyl) hydrazide (BA4C) using gas chromatography-mass spectroscopy (GC-MS) technique. Preliminary phytochemical screening reveals the presence of alkaloids, saponins, flavonoids, tannins, terpenoids, steroids and phenols. Computationally, compound BA4C was optimized using the B3LYP/aug-cc-PVDZ DFT method. Spectroscopic studies of the compound involved analysis of the vibrational FT-IR frequencies and the modes of vibrations. Frontier molecular orbitals analysis records an energy gap of 4.3391eV; NBO studies reveal that the compound has strong perturbation energies of 246kcal/mol and 269kcal/mol among its intramolecular interactions such as *C12 - C13 to *C14 - C15 and *C11 - C16 to *C14 - C15, respectively. According to the visualization of non-covalent interactions, steric repulsions were observed at the core of the phenyl and benzene rings. However, other regions of the compound depict a significant balance of forces between steric repulsions and van der Waals forces. To significantly deduce the reducing power of compound BA4C, electrons were found to be highly localized at the methoxy and hydrazide moieties significantly implying their propensity to donate electrons to oxidized systems. Furthermore, ADMET analysis reveals that the compound has two hydrogen donors. Most significantly, the compound binds to NADPH dehydrogenase (5V4P) and glutathione reductase (1XAN) with binding energies of - 6.0kcal/mol and - 8.0kcal/mol showing considerable favourable binding feasibility as well as forming plural hydrogen bonds with the amino acid residues. Notably, BA4C was bonded at the active site of 1XAN, which implies the ability of the compound for the reduction of oxidized glutathione.

Compatibility Model between Encapsulant Compounds and Antioxidants by the Implementation of Machine Learning

The compatibility between antioxidant compounds (ACs) and wall materials (WMs) is one of the most crucial aspects of the encapsulation process, as the encapsulated compounds’ stability depends on the affinity between the compounds, which is influenced by their chemical properties. A compatibility model between the encapsulant and antioxidant chemicals was built using machine learning (ML) to discover optimal matches without costly and time-consuming trial-and-error experiments. The attributes of the required antioxidant and wall material components were recollected, and two datasets were constructed. As a result, a tying process was performed to connect both datasets and identify significant relationships between parameters of ACs and WMs to define the compatibility or incompatibility of the compounds, as this was necessary to enrich the dataset by incorporating decoys. As a result, a simple statistical analysis was conducted to examine the indicated correlations between variables, and a Principal Component Analysis (PCA) was performed to reduce the dimensionality of the dataset without sacrificing essential information. The K-nearest neighbor (KNN) algorithm was used and designed to handle the classification problems of the compatibility of the combinations to integrate ML in the model. In this way, the model accuracy was 0.92, with a sensitivity of 0.84 and a specificity of 1. These results indicate that the KNN model performs well, exhibiting high accuracy and correctly classifying positive and negative combinations as evidenced by the sensitivity and specificity scores.