Antioxidant Agents Research Articles

Biological evaluation of a novel Schiff base ligand as an antioxidant agent: Synthesis, characterization and DFT computations of its Ni(II) and Cu(II) complexes

By condensation reaction in methanolic medium, a novel ligand using methoxy substituted amine and 5-bromosalicylaldehydic was synthesized. Then, its Cu- and Ni- complexes were also prepared under same experimental conditions. The final desired compounds, with high obtained yields, have been characterized and well discussed by EA-CHN, UV–Vis., FT-IR, NMR, SEM-EDX and MS spectrometry. The structure of the ligand was confirmed by X-ray crystallography showing an interesting intramolecular hydrogen bond and also intermolecular interactions (Br…CArom. and CH/π-type). The electronic properties were quantified by density functional theory (DFT) calculations using DFT- B3LYP/6-31 G (d,p) level basis set. The molecular structures, geometrical parameters, chemical reactivity, stability, molecular electrostatic potential (MEP) and Mulliken atomic charges were computed to identify the chemical reactive sites on the molecular surface. The antioxidant activities were studied theoretically involving various parameters such as bond dissociation enthalpy (BDE), ionization potentials (IPs), proton affinities (PA), proton dissociation enthalpy (PDE), electron transfer enthalpy (ETE) and radical stabilization energy (RSE). Experimentally, the antioxidant activities were also studied by using 2,2′-azinobis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS), ferric ion reducing antioxidant power (FRAP) and nitric oxide scavenging (SNP) methods. The computational study of antioxidant activity is well correlated with their experimental results.

Lipid Fraction from Agaricus brasiliensis as a Potential Therapeutic Agent for Lethal Sepsis in Mice.

Sepsis is a potentially fatal clinical condition that results from an immune imbalance in the host during an infection. It presents systemic alterations due to excessive activation of pro-inflammatory mediators that contribute to inflammation, formation of reactive species, and tissue damage. Anti-inflammatory mediators are then extensively activated to regulate this process, leading to immune exhaustion and, consequently, immunosuppression of the host. Considering the biological activities of the nutraceutical Agaricus brasiliensis (A. brasiliensis), such as immunomodulatory, antioxidant, and antitumor activities, the present study investigated the therapeutic potential of the lipid fraction of A. brasiliensis (LF) in a model of lethal sepsis in mice (Mus musculus), induced by cecal ligation and perforation (CLP). The results showed that treatment of septic animals with LF or LF associated with ertapenem (LF-Erta) reduced systemic inflammation, promoting improvement in clinical parameters and increased survival. The data show a reduction in pro-inflammatory and oxidative stress markers, regulation of the anti-inflammatory response and oxidizing agents, and increased bacterial clearance in the peritoneal cavity and liver. Thus, it can be concluded that LF as a treatment, and in conjunction with antibiotic therapy, has shown promising effects as a hepatoprotective, antioxidant, antimicrobial, and immunomodulatory agent.

Polyphenolic profile of Asphodelus fistulosus L. roots and evaluation of their antioxidant, anti-haemolytic activities and toxicity

The polyphenolic profile of the hydroethanol extract of Asphodelus fistulosis L. roots (HEAFR) was determined using LC-HRMS/MS technique while its antioxidant activity was evaluated using five different methods (DPPH, reducing power, reduction via Fe+2 phenanthroline complex formation, ABTS•+, silver ion reduction capacity). In addition, preliminary toxicity and cytotoxicity of the HEAFR were assessed on larvae. The results revealed the presence of 40 polyphenols, with luteolin (23.89%), luteolin-7-O-β-D-glucoside (15.32%), emodin (13.49%) and feruloyltyramine (10.57%) as major compounds. The highest antioxidant activity was shown in the ABTS•+ assay (IC50: 89.34 ± 5.65 μg/mL) whereas preliminary toxicity and cytotoxicity tests showed that this extract is non-toxic. Moreover, the HEAFR exhibited a good protective effect of erythrocyte membranes at a high concentration of 800 μg/mL and showed comparable stabilisation efficiency to gallic acid at a concentration of 200 μg/mL. These findings highlight the HEAFR potential as a non-toxic antioxidant agent with protective effects on cell membranes.

Green Synthesis Gold Nanoparticles using Bioreductor of Butterfly Pea (Clitoria ternatea L.) Leaf Extract as an Antioxidant

Gold nanoparticles are inorganic metal materials in suspended solutions with a particle size reduction process to the 5-400 nm nanoscale range. Gold nanoparticles can be synthesized using the green synthesis method using a bioreductor of butterfly pea leaf infusion extract, which can be used as an antioxidant. This study aimed to determine the characteristics of gold nanoparticles using a UV-Vis spectrophotometer and TEM and to determine the antioxidant strength of gold nanoparticles through the IC50 value. This study used 20, 10, 5, and 2.5 ppm concentration variations. The results of the characterization of gold nanoparticles using a UV-Vis spectrophotometer showed a maximum wavelength of 550 nm, and the results of the TEM test showed a particle diameter of 6.58 nm. The antioxidant activity test was carried out using the 1,1-diphenyl-2-picryhydrazyl (DPPH) quenching method, resulting in % quenching at a concentration of 20, 10, 5 and 2.5 ppm of 76.3; 70.6; 85.5; and 92.9% and an IC50 value of 0.25 ppm which is included in strong antioxidants. It can be concluded that gold nanoparticles synthesized using butterfly pea leaf extract have the potential to be an effective antioxidant agent.

<i>In vitro</i> antioxidant potential of linolenyl alcohol isolated from <i>Cayratia trifolia</i> L.

Cayratia trifolia, a plant rich in bioactive compounds, has been known for its diverse pharmacological properties, including antioxidant activity. In this study, we focus on linolenyl alcohol, a compound isolated from Cayratia trifolia, and investigate its antioxidant potential through in vitro analysis. Linolenyl alcohol was extracted from Cayratia trifolia leaves using standard extraction techniques and characterized using spectroscopic methods. The antioxidant activity of linolenyl alcohol was evaluated using well-established antioxidant assays. The results explored significant antioxidant activity of linolenyl alcohol, with dose-dependent scavenging of free radicals observed in all assays. Overall, our findings highlight the antioxidant potential of linolenyl alcohol from Cayratia trifolia, suggesting its utility as a natural antioxidant agent in pharmaceutical and nutraceutical applications. Further investigations are warranted to explore its therapeutic benefits and potential clinical applications.

Essential Nutrients, Added Sugar Intake, and Epigenetic Age in Midlife Black and White Women

Nutritive compounds play critical roles in DNA replication, maintenance, and repair, and also serve as antioxidant and anti-inflammatory agents. Sufficient dietary intakes support genomic stability and preserve health. To investigate the associations of dietary patterns, including intakes of essential nutrients and added sugar, and diet quality scores of established and new nutrient indices with epigenetic age in a diverse cohort of Black and White women at midlife. This cross-sectional study included analyses (2021-2023) of past women participants of the 1987-1997 National Heart, Lung, and Blood Institute Growth and Health Study (NGHS), which examined cardiovascular health in a community cohort of Black and White females aged between 9 and 19 years. Of these participants who were recruited between 2015 and 2019 from NGHS's California site, 342 females had valid completed diet and epigenetic assessments. The data were analyzed from October 2021 to November 2023. Diet quality scores of established nutrient indices (Alternate Mediterranean Diet [aMED], Alternate Healthy Eating Index [AHEI]-2010); scores for a novel, a priori-developed Epigenetic Nutrient Index [ENI]; and mean added sugar intake amounts were derived from 3-day food records. GrimAge2, a second-generation epigenetic clock marker, was calculated from salivary DNA. Hypotheses were formulated after data collection. Healthier diet indicators were hypothesized to be associated with younger epigenetic age. A total of 342 women composed the analytic sample (mean [SD] age, 39.2 [1.1] years; 171 [50.0%] Black and 171 [50.0%] White participants). In fully adjusted models, aMED (β, -0.41; 95% CI, -0.69 to -0.13), AHEI-2010 (β, -0.05; 95% CI, -0.08 to -0.01), and ENI (β, -0.17; 95% CI, -0.29 to -0.06) scores, and added sugar intake (β, 0.02; 95% CI, 0.01-0.04) were each significantly associated with GrimAge2 in expected directions. In combined analyses, the aforementioned results with GrimAge2 were preserved with the association estimates for aMED and added sugar intake retaining their statistical significance. In this cross-sectional study, independent associations were observed for both healthy diet and added sugar intake with epigenetic age. To our knowledge, these are among the first findings to demonstrate associations between added sugar intake and epigenetic aging using second-generation epigenetic clocks and one of the first to extend analyses to a diverse population of Black and White women at midlife. Promoting diets aligned with chronic disease prevention recommendations and replete with antioxidant or anti-inflammatory and pro-epigenetic health nutrients while emphasizing low added sugar consumption may support slower cellular aging relative to chronological age, although longitudinal analyses are needed.

Enhancing curcumin nanoparticle synthesis through wet-milling: Comparative analysis of physico-chemical and antimicrobial properties of nano-curcumin with micro-curcumin

Curcumin efficacy is limited due to its low water-solubility and absorption, making curcumin nanoparticles (CN) useful alternatives. This study aimed to optimize CN synthesis through wet-milling using Response Surface Methodology (RSM) – Box-Behnken Design (BBD), considering mean particle size, followed by a comparison between CN synthesized under optimum conditions with curcumin. CN presented the least particle size (35.9 ± 0.1 nm) with a polydispersity index (PDI) of 0.0621 ± 0.0093, radical scavenging ability (RSA) of 89.97% ± 0.57, solubility of 10.46 ± 0.03 μg/mL and dissolution rate of 97.9% ± 1.4 under optimum conditions (curcumin solution concentration of 3.73 mg/mL, flow rate of 0.16 mL/min and ultrasonication time of 38.24 min). However, curcumin showed an average particle size of 671.1 ± 0.9 nm, PDI of 0.2060 ± 0.0104, RSA of 78.11% ± 1.05, solubility of 0.96 ± 0.07 μg/mL and dissolution rate of 11.9% ± 1.7, while being more thermodynamically stable. Fourier Transform Infrared (FTIR) spectroscopy demonstrated that both curcumin and CN had an identical chemical structure. X-Ray Diffraction (XRD) and Differential Scanning Calorimetry (DSC) showed lower crystallinity of CN, and microbiological analysis confirmed their stronger antimicrobial activity as compared with curcumin. Our findings revealed that optimizing the synthesis parameters of CN can improve the resulting nanoparticles’ characteristics, supporting their bioavailability and application as antimicrobial and antioxidant agents in food storage.

Synthesis, Characterization, and Docking Study of a Novel Indole Derivative Containing a Tosyl Moiety as Anti-Oxidant Agent

Synthesis, Characterization, and Docking Study of a Novel Indole Derivative Containing a Tosyl Moiety as Anti-Oxidant Agent

Synthesis, biological evaluation, molecular docking, MD simulation and DFT analysis of new 3-hydroxypyridine-4-one derivatives as anti-tyrosinase and antioxidant agents

In the present study, ten new substituted 3-hydroxypyridine-4-one derivatives were synthesized in a four-step method, and their chemical structures were confirmed using various spectroscopic techniques. Subsequently, the inhibitory activities of these derivatives against tyrosinase enzyme and their antioxidant activities were evaluated. Amongest the synthesized compounds, 6b bearing a 4-OH-3-OCH3 substitution was found to be a promising tyrosinase inhibitor with an IC50 value of 25.82 μM, which is comparable to the activity of kojic acid as control drug. Kinetic study indicated that compound 6b is a competitive inhibitor of tyrosinase enzyme, which was confirmed by molecular docking results. The molecular docking study and MD simulation showed that compound 6b was properly placed within the tyrosinase binding pocket and interacted with key residues, which is consistent with its biological activity. The DFT analysis demonstrated that compound 6b is kinetically more stable than the other compounds. In addition, compounds 6a and 6b exhibited the best antioxidant activities. The findings indicate that compound 6b could be a promising lead for further studies.

Synthesis and molecular structure exploration of novel piperidin-4-one imine derivatives combined with DFT and X-ray: A new class of antioxidant and anti-inflammatory agents

Inflammation is one of the pertinent responses of the body, depending mainly on the process and factors involved in combating the oxidative species produced either by any infection or failure of the antioxidant pathways. In search of new compounds to exhibit antioxidant and anti-inflammatory activity here, we have successfully reported the synthesis of three novel compounds of Piperidin-4-one skeleton by adopting simple and convenient methods. Compound 1, (3, 3-dimethyl-2, 6-bis(3,4,5-trimethoxyphenyl) piperidin-4-one) was synthesized by one-pot Mannich condensation reaction having good yield (88 %). Furthermore in the next step highly functionalized imine derivatives, Compound 2 (3,3-dimethyl-2,6-bis (3,4,5-trimethoxyphenyl) piperidine-4-one) hydrazine carbothioamide) and Compound 3 (3,3-dimethyl-2,6-bis(3,4,5-trimethoxyphenyl) piperidin-4-one oxime) were prepared by the condensation reaction with thiosemicarbazide and hydroxylamine hydrochloride with compound 1, respectively. The structure of the compounds has been deduced by the combined use of modern spectroscopic and single crystal x-ray diffraction (XRD) techniques. in-silico ADMET studies predict pharmacokinetic properties and showed that compounds are non toxic on vital organs. The optimized geometry and reactivity parameters of compounds were further calculated based on the B3LYP/6-31G (d, p) density functional theory (DFT). The negative values of chemical potential follow the trend as 2 (−0.2101) >3 (−0.2198) >1(-0.2233) signifies that all compounds are reactive in nature as evident from in-vitro antioxidant and anti-inflammatory response were determined by using the DDPH assay and protein denaturation methods respectively. Compounds possess good radical scavenging activity having IC 50 values 30.392 μM (2), 37.802 (1) μM, and 72.285 (3) μM, and anti-inflammatory response in same manner indicating that 2 (71.3 %) is more active than compound 1 (43.5 %) and 3 (39.3 %) marking them as a potential antioxidant and anti-inflammatory agents.

The Role of Alpha Linolenic Acid on Neuroinflammation: A Systemic Review

Neuroinflammation, an inflammatory response within the central nervous system (CNS), plays a critical role in various neurological disorders, including neurodegenerative diseases. Alpha linolenic acid (ALA), an essential omega-3 polyunsaturated fatty acid, has shown promising health benefits due to its antioxidant and anti-inflammatory properties. This article aims to thoroughly examine the potential effects of ALA in reducing neuroinflammation, emphasizing its roles as an anti-inflammatory and antioxidant agent. The review focuses on studies published between 2018 and 2023, sourced from reputable academic databases such as PubMed, Semantic Scholar, Google Scholar, and ScienceDirect, with nine key papers selected. The findings indicate that ALA significantly mitigates neuroinflammation by decreasing reactive oxygen species (ROS) via the Nrf-2/HO-1/JNK signaling pathway. Additionally, ALA reduces inflammatory cytokines by inhibiting p-JNK activation, disrupting lipid rafts, blocking the pro-inflammatory transcription factor NF-κB, and altering cell membrane phospholipid composition. The review concludes that ALA may have potential therapeutic effects in reducing neuroinflammation through its antioxidant and anti-inflammatory actions, offering possible benefits for various neurological conditions, including Alzheimer's and Parkinson's diseases.

Evaluation of Spirooxindole-3,3'-pyrrolines-incorporating Isoquinoline Motif as Antitumor, Anti-Inflammatory, Antibacterial, Antifungal, and Antioxidant Agents.

A series of novel 2-(isoquinolin-1-yl)-spiro[oxindole-3,3'-pyrrolines] were synthesized by a one-pot three-component reaction involving dimethyl acetylenedicarboxylate, 3- phenylimidazo[5,1-a]isoquinoline and N-alkylisatins in chloroform at ∼60 °C for 24 h. This study aimed at the synthesis of novel spirooxindole-3,3'-pyrrolines derivatives and in vitro evaluation of cytotoxicity affinities in cross-correlations with their antiinflammation and radical scavenging capacities. The objective of this study was to use a one-pot, three-component reaction to synthesize a novel set of spirooxindole-3,3'-pyrrolines derivatives. A novel set of spirooxindole-3,3'-pyrrolines (8a-i) was synthesized by a one-pot threecomponent reaction involving dimethyl acetylenedicarboxylate, 3-phenylimidazo[5,1-a]isoquinoline and N-alkylisatins in chloroform at ∼60 °C for 24 h. These new compounds were characterized by 1HNMR, 13C-NMR, and HRMS spectral data and screened for their antitumor, anti-inflammatory, antibacterial, antifungal, and antioxidant activities. The new synthetic spirooxindole-3,3'-pyrrolines (8a-i)-tested compounds displayed significant anti-inflammatory properties and were noncytotoxic on PDL fibroblasts. However, they lacked antioxidative-DPPH radical scavenging capabilities. Notably, Doxorubicin and cisplatin demonstrated antiproliferative effects on various cancer monolayers. Moreover, compounds 8b, 8d, 8f, 8h, and 8i exhibited pronounced viability reduction properties in colorectal and pancreatic cancer monolayers, as well as across skin, lung, prostate, and cervical adenocarcinomas, with higher cytotoxicity in mammary cancer cells MCF7 and T47D. None of the tested compounds had significant antibacterial activity against S. aureus or E. coli. However, compounds 8c, 8d, and 8f exhibited notable antifungal properties, indicating potential for further investigation. Eight new synthetic spiro[indoline-3,3-pyrroles] were prepared, characterized, and evaluated for their anti-inflammatory and cytotoxic properties. The compounds showed significant anti-inflammatory effects and promising cytotoxicity against various cancer monolayers, especially in colorectal and pancreatic cancers. Some compounds also exhibited antifungal properties. However, they did not exhibit significant antibacterial activity.

Evaluation of the Potential Cytoprotective Effect of Melatonin in Comparison with Vitamin E and Trolox against Cd2+-Induced Toxicity in SH-SY5Y, HCT 116, and HepG2 Cell Lines.

Cadmium (Cd) toxicity poses a significant threat to cellular health, leading to oxidative stress and cell damage. Antioxidant agents, particularly those of natural origin, have been studied as a potential alternative for mitigating heavy metal toxicity. This study aimed to evaluate the cytoprotective effects of the antioxidant melatonin (MLT) in comparison with Vitamin E (VitE) and Trolox against Cd2+-induced cellular toxicity. The MTT assay was employed to assess cell viability in neuronal SH-SY5Y, colorectal HCT 116, and hepatic HepG2 cell lines. The results showed that all three antioxidants offered some level of protection against Cd toxicity, with Vitamin E proving to be the most effective. MLT also demonstrated a substantial cytoprotective effect, especially at the highest Cd concentration of 30 µM. These findings suggest that MLT, alongside Vit E and Trolox, could be valuable in mitigating the detrimental effects of Cd exposure by reducing the oxidative stress in these cellular models.

Intake of dietary flavonoids in relation to overactive bladder among U.S. adults: a nutritional strategy for improving urinary health.

The increasing influence of overactive bladder (OAB) on physical as well as mental health of individuals is becoming more pronounced annually, as evidenced by the urge urinary incontinence and nocturia. Symptoms in OAB patients may be influenced by inflammation and oxidative stress. Flavonoids are recognized as significant anti-inflammatory and antioxidant agents, which are commonly available in fruits, tea, vegetables, etc. Previous research has demonstrated the therapeutic potential of flavonoids and their subclasses in treating inflammation, and oxidative stress. Despite this, there remains a paucity of research exploring the potential correlation between flavonoid consumption, specifically within distinct subclasses, and OAB. Thus, our study aims to investigate the relationship between flavonoid intake and OAB to identify possible dietary interventions for OAB management. We utilized the survey data from the National Health and Nutrition Examination Survey (NHANES) and the USDA Food and Nutrient Database for Dietary Studies (FNDDS) to investigate the relationship between dietary intake of total and subclass flavonoids and the risk of OAB based on 13,063 qualified American adults. The dietary flavonoid intake was estimated from two 24-h dietary recalls. Weighted multivariate logistic regression model, quantile-based g-computation, restricted cubic spline model, and stratified analysis were used to explore the association between flavonoid intake and OAB, respectively. The participants diagnosed with OAB exhibited a higher percentage of being female, older, Non-Hispanic Black, unmarried, former drinkers, having a lower annual household income, lower poverty to income ratio, lower educational attainment, and a higher likelihood of being obese and smokers. Upon adjusting for confounding factors, the weighted logistic regression models revealed that the third quartile of consumption of anthocyanidin and the second quartile of consumption of flavone were significantly associated with the reduced odds of OAB, while total flavonoid consumption did not show a significant correlation with the risk of OAB. The quantile-based g-computation model indicated that flavone, anthocyanidin and flavonol were the primary contributors to the observed negative correlation. Furthermore, the restricted cubic spline models demonstrated a J-shaped non-linear exposure-response association between anthocyanidin intake and the risk of OAB (P nonlinear = 0.00164). The stratified and interaction analyses revealed that the relationship between anthocyanidin intake and the risk of OAB was significantly influenced by age (P interaction = 0.01) and education level (P interaction = 0.01), while the relationship between flavone intake and the risk of OAB was found to vary by race (P interaction = 0.02) and duration of physical activity (P interaction = 0.05). Our research suggests that consuming a diet rich in flavonoid subclass anthocyanidin and flavone is associated with a reduced risk of OAB, potentially offering clinical significance in the prevention of OAB development. This underscores the importance of dietary adjustments in the management of OAB symptoms.

Green Synthesis of Silver Nanoparticle Using Black Mulberry and Characterization, Phytochemical, and Bioactivity.

Synthesis of silver nanoparticles (AgNPs) using plant extracts has been proposed as a more advantageous and environmentally friendly alternative compared to existing physical/chemical methods. In this study, AgNPs were synthesized from silver nitrate using black mulberry (BM) extract. The biosynthesized AgNPs were characterized through an UV-visible spectrometer, X-ray diffraction, and transmission electron microscopy. Additionally, BM-AgNPs were subjected to antioxidant, antibacterial, anti-inflammatory, and anticancer activities. AgNPs biosynthesized from BM extract were dark brown in color and showed a strong peak at 437 nm, confirming that AgNPs were successfully synthesized. The size of AgNPs was 170.17 ± 12.65 nm, the polydispersity index was 0.281 ± 0.07, and the zeta potential value was -56.6 ± 0.56 mV, indicating that the particles were stable. The higher total phenol, flavonoid, and anthocyanin content of BM-AgNPs compared to BM extract indicates that the particles contain multiple active substances due to the formation of AgNPs. The DPPH and ABTS assays showed decreased IC50 values compared to BM extract, demonstrating improved antioxidant activity. AgNPs inhibited the growth of S. aureus and E. coli at 600 μg/mL, with minimum bactericidal concentrations determined to be 1000 and 1200 μg/mL, respectively. The anti-inflammatory activity was 64.28% at a BM-AgNPs concentration of 250 μg/mL. As the concentration increased, the difference from the standard decreased, indicating the inhibitory effect of AgNPs on bovine serum albumin denaturation. The viability of MCF-7 cells treated with BM-AgNPs was found to be significantly lower than that of cells treated with BM extract. The IC50 value of BM-AgNPs was determined to be 96.9 μg/mL. This study showed that BM-AgNPs have the potential to be used in the pharmaceutical industry as antioxidant, antibacterial, anti-inflammatory, and anticancer agents.

Alliums as Potential Antioxidants and Anticancer Agents.

The genus Allium plants, including onions, garlic, leeks, chives, and shallots, have long been recognized for their potential health benefits, particularly in oxidative and cancer prevention. Among them, onions and garlic have been extensively studied, unveiling promising biological activities that are indicative of their potential as potent antioxidant and anticancer agents. Research has revealed a rich repository of bioactive compounds in Allium species, highlighting their antioxidative properties and diverse mechanisms that target cancer cells. Compounds such as allicin, flavonoids, and organosulfur compounds (OSCs) exhibit notable antioxidant and anticancer properties, affecting apoptosis induction, cell cycle arrest, and the inhibition of tumor proliferation. Moreover, their antioxidant and anti-inflammatory attributes enhance their potential in cancer therapy. Studies exploring other Allium species beyond onions and garlic have revealed similar biological activities, suggesting a broad spectrum of natural products that could serve as promising candidates for developing novel anticancer treatments. Understanding the multifaceted potential of Allium plants will pave the way for innovative strategies in oxidative and cancer treatment and prevention, offering new avenues for pharmaceutical research and dietary interventions. Therefore, in this review, we compile an extensive analysis of the diversity of various Allium species, emphasizing their remarkable potential as effective agents.

In vitro antioxidant activity, QSAR, in silico toxicity prediction, molecular docking studies, and molecular dynamics of a series of N-ferrocenylmethylanilines as potent antioxidant agents

The superoxide anion radical scavenging activities of a series of twenty-eight ferrocenylmethylaniline derivatives were measured in an in vitro study followed by in silico studies which included quantitative structure-activity relationship (QSAR), toxicity prediction, molecular docking studies, and molecular dynamics simulations. Multilinear regression analysis was employed to establish a quantitative correlation between the scavenging activity of superoxide anion radicals and various structural properties. The QSAR model obtained underwent validation, demonstrating statistical significance with a squared fitting correlation coefficient (R2) of 0.934, an adjusted squared correlation coefficient (R2 adj) value of 0.849, and a cross-validation coefficient (Q2) value of 0.873. Additionally, the calculated Fisher ratio (F) value of 36.525 indicates the model's strong predictability. Toxicity perdition studies demonstrated that among the five most potent compounds, FMA27 and FMA12 were predicted to be non-toxic. The molecular Docking study revealed that compound FMA23 exhibited the least activity against the glutathione reductase enzyme, with the highest inhibitory concentration recorded at 4.16 × 10–6 M and the lowest docking scores observed at −7.34 kcal.mol-1. Interactions between the compound and the amino acid residues of glutathione reductase were primarily hydrophobic and π-cation in nature. Analysis of root mean square deviation (RMSD), radius of gyration (Rg), and root mean square fluctuation (RMSF), from molecular dynamics study, revealed stable fluctuations in protein backbone conformations, consistent compactness of the complex, and minimal fluctuations in most protein residues, respectively.

Antioxidant Capacity, Toxicity, Phytochemicals, Total Alkaloids and Phenolic Levels Bamboo Shoot Extract ( Bambusa vulgaris )

The imbalance between reactive oxygen species (ROS) and endogenous antioxidants can cause various diseases, so exogenous antioxidants from plants such as bamboo shoots (Bambusa vulgaris) are needed. This study explored the antioxidant capacity, toxicity, and phytochemical content of bamboo shoot extracts. Using an in vitro experimental design, we analyzed bamboo shoot extracts for phytochemical content, antioxidant capacity using the DPPH method, and toxicity using the Brine Shrimp Lethality Test (BSLT). The research was conducted from December 2020 to June 2021 at the Biochemistry and Molecular Biology Laboratory, Tarumanagara University. Data were analyzed using Graph Pad Prism V.8 software with the level of significance set at p<0.05. Phytochemical test results showed the presence of alkaloids, anthocyanins, betasianins, cardiac glycosides, coumarins, flavonoids, glycosides, phenolics, quinones, saponins, terpenoids, and tannins. The bamboo shoot extract showed antioxidant capacity with IC50 value of 673.54 µg/mL, total phenolic content of 2923.65 µg/mL, and total alkaloid content of 7.34 µg/mL. The toxicity test showed an LC50 value of 362.16 µg/mL. The bamboo shoot extract showed potential as an antioxidant and anti-mitotic agent, although its antioxidant capacity was lower than that of ascorbic acid. The presence of various secondary metabolites contributes to its bioactive properties. Further research is needed to explore its potential applications in preventing diseases caused by free radicals. Bamboo shoot extract contains significant amounts of phenolic compounds and other phytochemicals, which exhibit antioxidant and toxic properties, making it a potential natural source for antioxidant agents.

Anti-inflammatory and antiophidic effects of extract of Hymenaea eriogyne benth and structure-activity relationship prediction of the major markers in silico

Ethnopharmacological relevanceHymenaea eriogyne Benth (Fabaceae) is popularly known as "Jatobá". Despite its use in folk medicine to treat inflammatory disorders, there are no descriptions that show its anti-inflammatory potential.Aim of the study: In this sense, this study aimed to evaluate the anti-inflammatory and antivenom action of bark and leaves extract of H. eriogyne. Materials and methodsThe in vivo anti-inflammatory activity was conducted by carrageenan-induced paw edema and zymosan-induced air pouch models, evaluating the edematogenic effect, leukocyte migration, protein concentration, levels of pro-inflammatory cytokines, malondialdehyde (MDA) and myeloperoxidase (MPO) activity. The antivenom potential was investigated in vitro on the enzymatic action (proteolytic, phospholipase and hyaluronidase) of Bothrops brazili and B. leucurus venom, as well as in vivo on the paw edema model induced by B. leucurus. Furthermore, the influence of its markers (astilbin and rutin) on MPO activity was investigated in silico. For molecular docking, AutodockVina, Biovia Discovery Studio, and Chimera 1.16 software were used. ResultsThe extracts and bark and leaves of H. eriogyne revealed a high anti-inflammatory effect, with a reduction in all inflammatory parameters evaluated. The bark extract showed superior results when compared to the leaf extract, suggesting the influence of the astilbin concentration, higher in the bark, on the anti-inflammatory action. In addition, only the H. eriogyne bark extract was able to reduce MDA, indicating an associated antioxidant effect. Regarding the in vitro antivenom action, the extracts (bark and leaves) revealed the ability to inhibit the proteolytic, phospholipase and hyaluronidase action of both bothropic venom, with a greater effect against B. leucurus venom. In vivo, extracts from the bark and leaves of H. eriogyne (50–200 mg/kg) showed antiedematogenic activity, reducing the release of MPO and pro-inflammatory cytokines, indicating the presence of bioactive components useful in controlling the inflammatory process induced by the venom. In the in silico assays, astilbin and rutin showed reversible interactions of 9 possible positions and orientations towards MPO, with affinities of −9.5 and −10.4 kcal/mol and interactions with Phe407, Gln91, His95 and Arg239, important active pockets of MPO. Rutin demonstrated more effective types of interactions with MPO. ConclusionThis approach reveals for the first time the anti-inflammatory action of H. eriogyne bark and leaf extracts in vivo, as well as its antiophidic potential. Moreover, the distinct effect of pharmacogens as antioxidant agents and distinct effect of astilbin and rutin under MPO sheds light on the different anti-inflammatory mechanisms of bioactive compounds present in H. eriogyne extracts, with high potential for the prospection of new pharmacological agents.

Novel phytosterol with Antimicrobial Potential of Digera muricata Mart. from Chittorgarh Region, India

Digera muricata Mart, a plant having therapeutic characteristics that has been utilised traditionally, belongs to the Amaranthaceae family, and a promising source of specific natural products utilized as antioxidant, prophylactic, antimicrobial, anthelmintic, anti-diabetic, and allelopathic agent. In the present study, a biologically active phytosterol was isolated from Digera muricata Mart. The isolated compound was characterized by 13C, 1H NMR, FTIR, and HRMS. Characterization of the isolate was done by antimicrobial assay, and molecular docking. The antimicrobial potential of the isolated phytosterol (50 µl) against Streptococcus pyogenes was found to be maximum (ZOI-20.0 ± 1.0), followed by Streptococcus agalactiae (ZOI-11.3±1.5), Candida albicans (ZOI- 09.0 ± 1.0), Klebsiella pneumonia (ZOI-8.6 ± 1.5) and Escherichia coli (ZOI-8.6 ± 1.5). The molecular docking results indicate that the phytosterol binds to the receptor 1AI9 at the 32th and 58th positions; 1KZN receptor at the 76th position, the 5L3J receptor at the 46th (ASN) and 136th (ARG) position; 7WIJ receptor at the 419th (ARG) and 582th (ASP) and 585th (ASN) positions.