Molecular modeling and simulation approaches to characterize potential molecular targets for burdock inulin to instigate protection against autoimmune diseases.

In the current study, we utilized molecular modeling and simulation approaches to define putative potential molecular targets for Burdock Inulin, including inflammatory proteins such as iNOS, COX-2, TNF-alpha, IL-6, and IL-1ß. Molecular docking results revealed potential interactions and good binding affinity for these targets; however, IL-1ß, COX-2, and iNOS were identified as the best targets for Inulin. Molecular simulation-based stability assessment demonstrated that inulin could primarily target iNOS and may also supplementarily target COX-2 and IL-1ß during DSS-induced colitis to reduce the role of these inflammatory mechanisms. Furthermore, residual flexibility, hydrogen bonding, and structural packing were reported with uniform trajectories, showing no significant perturbation throughout the simulation. The protein motions within the simulation trajectories were clustered using principal component analysis (PCA). The IL-1ß-Inulin complex, approximately 70% of the total motion was attributed to the first three eigenvectors, while the remaining motion was contributed by the remaining eigenvectors. In contrast, for the COX2-Inulin complex, 75% of the total motion was attributed to the eigenvectors. Furthermore, in the iNOS-Inulin complex, the first three eigenvectors contributed to 60% of the total motion. Furthermore, the iNOS-Inulin complex contributed 60% to the total motion through the first three eigenvectors. To explore thermodynamically favorable changes upon mutation, motion mode analysis was carried out. The Free Energy Landscape (FEL) results demonstrated that the IL-1ß-Inulin achieved a single conformation with the lowest energy, while COX2-Inulin and iNOS-Inulin exhibited two lowest-energy conformations each. IL-1ß-Inulin and COX2-Inulin displayed total binding free energies of - 27.76 kcal/mol and - 37.78 kcal/mol, respectively, while iNOS-Inulin demonstrated the best binding free energy results at - 45.89 kcal/mol. This indicates a stronger pharmacological potential of iNOS than the other two complexes. Thus, further experiments are needed to use inulin to target iNOS and reduce DSS-induced colitis and other autoimmune diseases.

Phytochemical characterization and multifaceted bioactivity assessment of essential oil from Ptychotis verticillata Duby: Anti-diabetic, anti-tyrosinase, and anti-inflammatory activity.

The aim of this study is to explore the pharmacological properties of the essential oil derived from Ptychotis verticillata Duby (PVEO), a medicinal plant native to Morocco, focusing on its antidiabetic, anti-tyrosinase, and anti-inflammatory effects. Additionally, the study aims to characterize the phytochemical composition of PVEO and evaluate its potential as a natural therapeutic alternative for various health conditions. To achieve this, phytochemical analysis was conducted using gas chromatography-mass spectrometry (GC-MS). Furthermore, in vitro assessments were conducted to investigate PVEO's antidiabetic activity by inhibiting α-amylase, xanthine oxidase, and α-glucosidase. Tests were also undertaken to evaluate the anti-inflammatory effect of PVEO on RAW 264.7 cells stimulated by lipopolysaccharide (LPS), as well as its efficacy as an anti-tyrosinase agent and its lipoxygenase inhibition activity. The results of the phytochemical analysis revealed that PVEO is rich in terpene compounds, with percentages of 40.35 % γ-terpinene, 22.40 % carvacrol, and 19.77 % ß-cymene. Moreover, in vitro evaluations demonstrated that PVEO exhibits significant inhibitory activity against α-amylase, xanthine oxidase, and α-glucosidase, indicating promising antidiabetic, and anti-gout potential. Furthermore, PVEO showed significant anti-tyrosinase activity, with an IC50 of 27.39 ± 0.44 µg/mL, and remarkable lipoxygenase inhibition (87.33 ± 2.6 %), suggesting its candidacy for dermatoprotection. Additionally, PVEO displayed a dose-dependent capacity to attenuate the production of NO and PGE2, two inflammatory mediators implicated in various pathologies, without compromising cellular viability. The findings of this study provide a solid foundation for future research on natural therapies and the development of new drugs, highlighting the therapeutic potential of PVEO in the treatment of gout, diabetes, pigmentation disorders, and inflammation.

Comparative study of the chemical composition, antioxidant, and antimicrobial activity of the essential oils extracted from Lavandula abrialis and Lavandula stoechas: in vitro and in silico analysis.

This work aims to add value to the Lavandula genus by identifying the chemical composition, antioxidant, and antimicrobial activities of two species lavender from Oulmès in Morocco; Lavandula abrialis and Lavandula stoechas. The uniqueness lies in the integrated approach that combines in vitro and in silico analyses to assess the biological properties of the essential oils (EO). The objective of this study is to enhance the significance of the Lavandula genus by analyzing the chemical composition, antioxidant properties, and antimicrobial effects of two lavender species found in Oulmès, Morocco: Lavandula abrialis and Lavandula stoechas. The distinctiveness is in the comprehensive methodology that merges in vitro and in silico investigations to evaluate the biological characteristics of the essential oils (EO). The extraction of essential oils (EO) by hydrodistillation from the aerial parts of Lavandula abrialis gave a high yield of essential oils (2.9%) compared to Lavandula stoechas (2.3%). A GC-MS analysis of the chemical composition revealed 56 chemical compounds, with some variation in the predominant components, representing between 99.98% and 100% of the EOs of the studied lavenders. Their antioxidant activity was assessed using the DPPH test. This method revealed that L. stoechas EO has a higher percentage of free radical inhibition than L. abrialis. The IC50 values demonstrate that the antioxidant activity of ascorbic acid is higher (1.62 g/mL) than the EOs of tested plants. Noteworthy, the EO of L. stoechas is more potent (12.94 g/mL) than that of Lavandula tibialis (34.71 g/mL). Regrading, the antibacterial tests, the EO of L. abrialis was particularly active against Staphylococcus aureus BLACT, which is inhibited at a concentration of 6.25 g/mL, while L. stoechas EO has a strong effect on Escherichia coli, with a MIC of 1.56 g/mL. Concerning the antifungal activity of the EOs, yeasts showed sensitivity toward EOs extracted from both L. tibialis and L. stoechas. Moreover, an in silico study was conducted targeting sarA protein of S. aureus (PDB ID: 2fnp) and NADPH oxidase from Lavandula sanfranciscensis (PDB: 2CDU) and results showed that Ishwarone and Selina-3,7 (11)-diene exhibited highest binding energy with -9.8 and -10.8 kcal/mol respectively. Therefore, these two compounds could be used as an antibacterial and antioxidant agents however more experimental and molecular study should be required.

Exploring the multifaceted bioactivities of Lavandula pinnata L. essential oil: promising pharmacological activities.

Introduction: This study investigates the biological activities of Lavandula pinnata essential oil (LPEO), an endemic lavender species from the Canary Islands, traditionally used in treating various ailments. Methods: LPEO was extracted by hydrodistillation and analyzed using GC-MS. Antioxidant activity was assessed by DPPH radical scavenging and total antioxidant capacity assays. Antimicrobial activity was evaluated by disc diffusion, MIC, MBC, and MFC determination against bacterial (Staphylococcus aureus, Micrococcus luteus, Escherichia coli, Pseudomonas aeruginosa) and fungal (Candida glabrata, Rhodotorula glutinis, Aspergillus niger, Penicillium digitatum) strains. Antidiabetic and anti-gout potential were investigated through α-amylase, α-glucosidase, and xanthine oxidase inhibition assays. Antityrosinase activity was determined using a modified dopachrome method. Cytotoxicity was assessed by MTT assay against breast (MCF-7, MDA-MB-468), liver (HepG2), colon (HCT-15) cancer cells, and normal cells (PBMCs). Results and discussion: LPEO exhibits potent antiradical activity (IC50 = 148.33 ± 2.48 µg/mL) and significant antioxidant capacity (TAC = 171.56 ± 2.34 µg AA/mg of EO). It demonstrates notable antibacterial activity against four strains (Staphylococcus aureus, Micrococcus luteus, Escherichia coli, and Pseudomonas aeruginosa) with inhibition zones ranging from 18.70 ± 0.30 mm to 29.20 ± 0.30 mm, along with relatively low MIC and MBC values. LPEO displays significant antifungal activity against four strains (Candida glabrata, Rhodotorula glutinis, Aspergillus niger, and Penicillium digitatum) with a fungicidal effect at 1 mg/mL, surpassing the positive control (cycloheximide), and MIC and MFC values indicating a fungicidal effect. It exhibits substantial inhibition of xanthine oxidase enzyme (IC50 = 26.48 ± 0.90 µg/mL), comparable to allopurinol, and marked inhibitory effects on α-amylase (IC50 = 31.56 ± 0.46 µg/mL) and α-glucosidase (IC50 = 58.47 ± 2.35 µg/mL) enzymes.The enzyme tyrosinase is inhibited by LPEO (IC50 = 29.11 ± 0.08 mg/mL). LPEO displays moderate cytotoxic activity against breast, liver, and colon cancer cells, with low toxicity towards normal cells (PBMC). LPEO exhibits greater selectivity than cisplatin for breast (MCF-7) and colon (HCT-15) cancer cells but lower selectivity for liver (HepG2) and metastatic breast (MDA-MB-468) cancer cells. These findings suggest the potential of LPEO as an antioxidant, antimicrobial, anti-gout, antidiabetic, and anticancer agent.

Anticancer, antioxidant, and antibacterial activity of chemically fingerprinted extract from Cyclamen persicum Mill.

In the last few decades, researchers have thoroughly studied the use of plants in Palestine, one of them is Cyclamen persicum Mill. (C. persicum). Cyclamen persicum has been historically cultivated since the 1700s due to its tuber. The tuber is known to stimulate the nasal receptors, thus triggering the sensory neurons. Cyclamen persicum has anti-inflammatory effects, reduces cholesterol levels, treats diabetes, and inhibits tumor growth. In this respect, in-vitro examination of antibacterial and anticancer activities and antioxidative potency of C. persicum ethanolic extract were evaluated. The antioxidative potency of the extracted plant material was determined spectrophotometrically using the DPPH free radical scavenging method and the HPLC-PDA method to evaluate its total phenolic content (TPC) and total flavonoid content (TFC). The experimental results revealed weak antibacterial activity of C. persicum extract against both gram negative (E. coli) and gram positive (Streptococcus aureus and S. aureus) bacterial strains, with the zones of inhibition found to be less than 8 mm. On the other hand, powerful activity against MCF7 breast cancer as well as HT29 colon cancer cell lines was obtained. The findings also revealed potent inhibition of free radicals and the presence of maximal levels of natural products such as phenolic compounds and flavonoids, which supportits biological activities and powerful ability to scavenge free radicals. HPLC results showed the presence of numerous flavonoid and phenolic compounds such as rutin, chlorogenic acid, kaempferol, trans-cinnamic acid, quercetin, sinapic acid, and p-coumaric acid.

Polysaccharide-coated quercetin-loaded nanoliposomes mitigate bitterness: A comparison of carrageenan, pectin, and trehalose.

The intense bitterness of quercetin poses a challenge to its utilization in the food industry. To address this issue, three anionic polysaccharides (carrageenan, pectin, and trehalose) were individually incorporated to fabricate polysaccharide-coated liposome nanocarriers. Electronic tongue analysis revealed a significant decreasing bitterness value (10.34 ± 0.07 mV, sensory score 1.8 ± 0.2, taste weak bitter) in quercetin-loaded nanoliposomes, compared with the bitterness value of quercetin aqueous solution (14 ± 0.01 mV, sensory score 7.3 ± 0.3, taste strong bitter). Furthermore, the polysaccharide-coated nanoliposomes exhibited an even greater capacity to mask the bitterness of quercetin, with carrageenan coated nanoliposomes demonstrating the most pronounced effect. The superior bitter masking ability of carrageenan coated nanoliposomes can be attributed to its high charge and viscosity. In sensory evaluations, gummy incorporated with carrageenan-coated nanoliposomes received the highest ratings, exhibiting enhanced overall palatability and antioxidant activity. This study offers insights into expanding the use of bitter nutrients in food applications and paves the way for more appealing and healthful food products.

Exploring Citrus sinensis Phytochemicals as Potential Inhibitors for Breast Cancer Genes BRCA1 and BRCA2 Using Pharmacophore Modeling, Molecular Docking, MD Simulations, and DFT Analysis.

BACKGROUND: Structure-activity relationship (SAR) is considered to be an effective in silico approach when discovering potential antagonists for breast cancer due to gene mutation. Major challenges are faced by conventional SAR in predicting novel antagonists due to the discovery of diverse antagonistic compounds. Methodologyand Results: In predicting breast cancer antagonists, a multistep screening of phytochemicals isolated from the seeds of the Citrus sinensis plant was applied using feasible complementary methodologies. A three-dimensional quantitative structure-activity relationship (3D-QSAR) model was developed through the Flare project, in which conformational analysis, pharmacophore generation, and compound alignment were done. Ten hit compounds were obtained through the development of the 3D-QSAR model. For exploring the mechanism of action of active compounds against cocrystal inhibitors, molecular docking analysis was done through Molegro software (MVD) to identify lead compounds. Three new proteins, namely, 1T15, 3EU7, and 1T29, displayed the best Moldock scores. The quality of the docking study was assessed by a molecular dynamics simulation. Based on binding affinities to the receptor in the docking studies, three lead compounds (stigmasterol P8, epoxybergamottin P28, and nobiletin P29) were obtained, and they passed through absorption, distribution, metabolism, and excretion (ADME) studies via the SwissADME online service, which proved that P28 and P29 were the most active allosteric inhibitors with the lowest toxicity level against breast cancer. Then, density functional theory (DFT) studies were performed to measure the active compound's reactivity, hardness, and softness with the help of Gaussian 09 software. CONCLUSIONS: This multistep screening of phytochemicals revealed high-reliability antagonists of breast cancer by 3D-QSAR using flare, docking analysis, and DFT studies. The present study helps in providing a proper guideline for the development of novel inhibitors of BRCA1 and BRCA2.

Design, Synthesis, Evaluation, and Molecular Docking Study of Ascorbic Acid Dual-Coated Omeprazole Pellets and the Antioxidative Effect of Ascorbic Acid on Omeprazole-Induced Renal Injury in an Animal Model.

The present study was carried out to investigate the antioxidant effect of ascorbic acid on omeprazole (O.P.)-induced acute kidney infection (AKI). Design of experiment (DoE) was employed to fabricate formulations (P1-P8) by the extrusion spheronization technique, and they were evaluated using various analytical techniques. P1-P8 formulations have % drug loading ranging from 56.34 ± 1.10 to 98.67 ± 1.05%, encapsulation efficiency from 70.98 ± 0.96 to 98.67 ± 1.05%, percentage drug release varying from 36.56 ± 1.34 to 93.45 ± 1.45%, Hausner's ratio ranging from 1.026 ± 0.05 to 1.065 ± 0.02%, and Carr's index varying from 2.3 ± 0.07 to 6.1 ± 0.06 g/mL. The optimized formulation (P6) was dual-coated with Eudragit L-100 (5% w/v) and ascorbic acid (2% w/v). A smooth uniform morphology was found after coating, and particle size nonsignificantly changed from 85.31 ± 77.43 to 101.99 ± 65.56 µm. IR spectra showed omeprazole characteristic peaks confirming drug loading, and peaks at 1747.40 and 1611.51 cm-1 confirmed ascorbic acid and Eudragit L-100 coating. X-ray diffraction (XRD) analysis confirmed the crystalline nature, and thermal degradation studies until 500 °C demonstrated increased stability after coating. Cytotoxicity analysis with 97% cell viability revealed the nontoxic behavior of pellets. In vitro dissolution studies of coated pellets showed <20% drug release at pH 1.2 and 99.54% at pH 6.8. Animal studies showed that pure omeprazole showed a nonsignificant decrease in weight, urine output, and fecal output compared to rodents on ascorbic acid pellets. Increased uric acid and creatinine levels in the group on pure omeprazole indicated AKI. Histopathological studies of renal cells also supported these results. The integration of experimental pellet formulation with molecular docking simulations has unveiled the potential of ascorbic acid and omeprazole as highly promising therapeutic agents for addressing oxidative stress and inflammation.

Ionomic analysis, polyphenols characterization, analgesic, antiinflammatory and antioxidant capacities of Cistus laurifolius leaves: in vitro, in vivo, and in silico investigations.

This study aims to investigate the chemical and mineral composition, antioxidant, analgesic, and anti-inflammatory effects of the aqueous extract of Cistus laurifolius var. atlanticus Pit. (Cistaceae). Additionally, molecular docking interactions of various ligands with antioxidant protein target urate oxidase (1R4U) and anti-inflammatory protein target cyclooxygenase-2 (3LN1), revealing potential dual activities and highlighting specific residue interactions. The chemical characterization focused at first glance on the mineral composition which showed that C. laurifolius extract is a mineral-rich source of potassium (K), magnesium (Mg), manganese (Mn), sodium (Na), phosphorus (P), and zinc (Zn). We next performed, ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) analysis, the latter showed various polyphenols in C. laurifolius extract including Gallic acid as the predominant polyphenol. Isoquercetin, Taxifolin and Astragalin were also among the major flavonoids detected. The antioxidant capacity of C. laurifolius leaves was tested using 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), 2,2-diphenyl-1- picrylhydrazyl (DPPH) and reducing power (RP) assays. In vitro analysis of the anti-inflammatory property of C. laurifolius leaves was conducted by the albumin denaturation test and the in vivo was assessed in the sequel by carrageenan-induced paw edema test. The analgesic activity was evaluated in vivo using tail flick, acetic acid-induced contortion, and plantar tests. The findings showed that the leave extract had a powerful antioxidant activity with an IC50 values of 2.92 ± 0.03 µg/mL (DPPH) and 2.59 ± 0.09 µg/mL (in RP test). The studied extract strongly abolished the induced inflammation (82%). Albumin denaturation test recorded an IC50 value of 210 µg/mL. Importantly, the oral administration of C. laurifolius extract considerably reduced the nociceptive effect of acetic acid in rats, showing a significant analgesic effect in a dose-related manner. Altogether, our results showed that C. laurifolius can be a promising source of phytochemicals for drug development potential.

Properties of Active Levan-Bitter Vetch Protein Films for Potential Use in Food Packaging Applications.

ζ-potential and Z-average were determined on film-forming solutions of bitter vetch-levan-based films prepared at different ratios in the absence and presence of glycerol as a plasticizer. The casting method was used to obtain manageable films. The results revealed that levan increases the elongation at break of bitter vetch protein films and reduces the tensile strength. The optimal result was obtained through the film that was prepared with the ratio of 50% bitter vetch proteins and 50% levan, in terms of mechanical properties. The surfaces of the prepared films appeared to be more compact and smooth. On increasing the glycerol concentration in the bitter vetch protein-levan films, the oxygen and water vapor permeability increased compared to the control (P < 0.05). Based on the overall results, the reinforcement of bitter vetch proteins with levan at a ratio of 1:1 represents optimal film properties in the presence of a low concentration of glycerol. The proposed film is suggested as an innovative packaging system for beef meat to preserve its quality over time.

Phytochemical analysis and biological activities of essential oils extracted from Origanum grossii and Thymus pallidus: in vitro and in silico analysis.

The study aimed at investigating the phytochemical composition, antioxidant and antibacterial activities of essential oils (EOs) of Origanum grossii and Thymus pallidus. The selection of these plants for the study was driven by a comprehensive survey conducted in the Ribat Elkheir region of Morocco, where these plants are widely utilized. The results reflect the valorization of these plants based on the findings of the regional survey. The GC-MS phytochemical analysis revealed that the main constituents of the essential oil were carvacrol and thymol for O. grossii and T. pallidus respectively. Quantitative assays demonstrated that O. grossii exhibited higher levels of polyphenols (0.136 mg AGE/mg EO) and flavonoids (0.207 mg QE/mg EO) compared to T. pallidus. The DPPH assay indicated that O. grossii EOs possessed approximately twice the antiradical activity of T. pallidus, with IC50 values of approximately 0.073 mg/mL and 0.131 mg/mL, respectively. The antibacterial activity tests showed that both essential oils exhibited significant inhibition zones ranging from 26 to 42 mm against all tested bacterial strains. The MIC values varied among the bacteria, generally falling within the range of 0.31 to 2.44 µg/mL, demonstrating the potency of the EOs to serve as antibacterial. Molecular docking revealed that O. grossii and T. pallidus essential oils interact with antibacterial and antioxidant proteins (1AJ6 and 6QME). Key compounds in O. grossii include p-cymene, eucalyptol, and carvacrol, while T. pallidus contains potent chemicals like p-cymene, ɤ-maaliene, valencene, α-terpinene, caryophyllene, himachalene, and thymol. Notably, the most potent chemicals in Origanum grossii are p-cymene, eucalyptol, and carvacrol, while the most potent chemicals in Thymus pallidus are p-cymene, α-terpinene, and thymol. These findings suggest that these plant EOs could be used to develop new natural products with antibacterial and antioxidant activity.

Exploring the nutritional and sensory potential of karonda fruit: Physicochemical properties, jam production, and quality evaluation.

Karonda is an indigenous berry fruit known for its unique sour taste and high nutritional value. The lack of awareness portrays the fruit as undervalued and neglected, despite its vast nutritional benefits. The study aimed to explore the physicochemical properties of fresh and dried karonda fruit and its application in formulating a jam product. The physicochemical parameters, including pH, acidity, reducing sugars, moisture content, ash content, and others, were analyzed for both fresh and dried fruits. The phytochemical characteristics, such as vitamin C, antioxidant activity, total phenolic content, flavonoids, and anthocyanin content, were examined. The fruit extract was also subjected to antibacterial test using the well plate method. The fresh karonda berries have the highest levels of vitamin C, total phenolic, and anthocyanin contents, which can enhance the immune system and improve overall health. Jam formulations were created using varying proportions of karonda and apple pulp. These formulations were subsequently analyzed for their physicochemical, phytochemical, and sensory quality attributes. The results indicated that the pH, moisture content, ash content, ascorbic acid content, total phenolics, total flavonoid content, and antioxidant activity of the jams fell within the acceptable range as outlined by the Codex Alimentarius. Furthermore, the inclusion of apple pulp can enhance the taste and color of the jam while preserving its nutritional value. The sensory evaluation results revealed that T3, consisting of 50% karonda and 50% apple, followed by T4, comprising 25% karonda and 75% apple, were favored in terms of taste and color. This research offers significant insights for both the food industry and consumers, emphasizing the karonda fruit's potential as a valuable source of phytochemical compounds and its possible utilization in the creation of jams and other food products. This discovery promotes the consumption of this indigenous fruit due to its nutritional value and potential health benefits.

Efficacy of various extracting solvents on phytochemical composition, and biological properties of Mentha longifolia L. leaf extracts.

The current work attempts to explore the influence of three extraction solvents on phytochemical composition, content of polyphenols, antioxidant potential, and antibacterial capacity of hydroethanolic, acetonic, and aqueous extracts from Moroccan Mentha longifolia leaves. To achieve this goal, the chemical composition was identified using an HPLC-DAD examination. The contents of polyphenols were assessed, while the total antioxidant capacity (TAC), the DPPH test, and the reducing power test (RP) were utilized to determine antioxidant capacity. To assess the antibacterial activity, the microdilution technique was carried out to calculate the minimum inhibitory (MIC) and minimum bactericidal concentrations (MBC) of extracts against four nosocomial bacteria (Bacillus cereus, Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus). Additionally, the antibacterial and antioxidant activities of all tested extracts were examined in silico against the proteins NADPH oxidase and Bacillus cereus phospholipase C. Study reveals that M. longifolia extracts contain high phenolic and flavonoids. Additionally, the hydroethanolic extract contained the highest amounts of phenolic and flavonoid content, with values of 23.52 ± 0.14 mg Gallic acid equivalent/g dry weight and 17.62 ± 0.36 mg Quercetin Equivalent/g dry weight, respectively compared to the other two extracts. The same extract showed the best antioxidant capacity (IC50 = 39 µg/mL ± 0.00), and the higher RP (EC50 of 0.261 ± 0.00 mg/mL), compared to the acetonic and aqueous extract regarding these tests. Furthermore, the hydroethanolic and acetonic extracts expressed the highest TAC (74.40 ± 1.34, and 52.40 ± 0.20 mg EAA/g DW respectively), compared with the aqueous extract. Regarding antibacterial activity, the MIC value ranges between 1.17 and 12.50 mg/mL. The in-silico results showed that the antibacterial activity of all extracts is principally attributed to kaempferol and ferulic acid, while antioxidant capacity is attributed to ferulic acid.

Phytochemical analysis, antioxidant, α-glucosidase inhibitory activity, and toxicity evaluation of Orthosiphon stamineus leaf extract.

Ocimum aristatum, commonly known as O. stamineus, has been widely studied for its potential as an herbal medicine candidate. This research aims to compare the efficacy of water and 100% ethanolic extracts of O. stamineus as α-glucosidase inhibitors and antioxidants, as well as toxicity against zebrafish embryos. Based on the study findings, water extract of O. stamineus leaves exhibited superior inhibition activity against α-glucosidase, ABTS, and DPPH, with IC50 values of approximately 43.623 ± 0.039 µg/mL, 27.556 ± 0.125 µg/mL, and 95.047 ± 1.587 µg/mL, respectively. The major active compounds identified in the extract include fatty acid groups and their derivates such as linoleic acid, α-eleostearic acid, stearic acid, oleanolic acid, and corchorifatty acid F. Phenolic groups such as caffeic acid, rosmarinic acid, 3,4-Dihydroxybenzaldehyde, norfenefrine, caftaric acid, and 2-hydroxyphenylalanine and flavonoids and their derivates including 5,7-Dihydroxychromone, 5,7-Dihydroxy-2,6-dimethyl-4H-chromen-4-one, eupatorin, and others were also identified in the extract. Carboxylic acid groups and triterpenoids such as azelaic acid and asiatic acid were also present. This study found that the water extract of O. stamineus is non-toxic to zebrafish embryos and does not affect the development of zebrafish larvae at concentrations lower than 500 µg/mL. These findings highlight the potential of the water extract of O. stamineus as a valuable herbal medicine candidate, particularly for its potent α-glucosidase inhibition and antioxidant properties, and affirm its safety in zebrafish embryos at tested concentrations.

Insight into biological activities of chemically characterized extract from Marrubium vulgare L. in vitro, in vivo and in silico approaches.

Aqueous extracts of Marrubium vulgare L. (M. vulgare) are widely used in traditional medicine for their therapeutic effects. Hence, this study aims to evaluate in vitro, in vivo, and in silico the biological activities of M. vulgare aqueous extract to further support their traditional use. Qualitative phytochemical tests of M. vulgare extracts showed the presence of primary and secondary metabolites, while quantitative analyses recorded revealed the contents of total phenols, flavonoids, and tannins, with values of 488.432 ± 7.825 mg/EAG gallic acid extract/g, 25.5326 ± 1.317 mg/EQ Quercetin extract/g and 23.966 ± 0.187 mg/EC catechin extract/g, respectively. Characterization of the phytochemical constituents of the extract revealed the presence of catechin and maleic acid as the most abundant while the evaluation of the antioxidant power revealed that the extract possesses significant antioxidant capacity, antimitotic potential, and antimicrobial properties against Streptococcus agalactiae and Staphylococcus epidermidis among many others. The antidiabetic activity of the extract showed a potent antihyperglycemic effect and a significant modulation of the pancreatic α-amylase activity as revealed by both in vitro and in vivo analysis, while an in silico evaluation showed that chemicals in the studied extract exhibited the aforementioned activities by targeting 1XO2 antimitotic protein, W93 antidiabetic protein and 1AJ6 antimicrobial protein, which revealed them as worthy of exploration in drug discovery odyssey. Conclusively, the result of this study demonstrates the numerous biological activities of M. vulgare and gives credence to their folkloric and traditional usage.

Phytonutritional and Sensorial Assessment of a Novel Functional Beverage Formulated from an Underutilized Fruit of Carissa spinarum L.

Carissa spinarum L. belongs to the family Apocynaceae. It is a native shrub of Asia, locally known as Karonda or Karanda, and is an underutilized crop throughout the Asian region. The Karonda fruit is a rich source of vitamin C, minerals, phenolics, antioxidants, flavonoids, and other biofunctional compounds. The lack of awareness and knowledge among the community results in the wastage of fruits. Therefore, the present research was designed to formulate an easy-to-prepare beverage drink using C. spinarum fruit to evaluate the nutritional potential of the undervalued Karonda fruit. A beverage drink was formulated with three pulp concentrations: 20, 30, and 40%, each having 12, 14, and 16 °Brix, respectively. A total of nine treatments were prepared and stored for up to 10 weeks in refrigerated storage. The physicochemical parameters, such as pH, titratable acidity, vitamin C, total sugars, anthocyanin, total phenolics, flavonoids, and antioxidants, were measured at two-week intervals from 0 to 10 weeks. Additionally, a sensory assessment of the beverage was conducted. A decreasing trend in titratable acidity was exhibited among all the treatments (from treatment 1 to treatment 9), with the values decreasing from 0.815 to 0.556 as the fruit concentration increased. On the other hand, an increasing trend was observed for pH (from 3.04 to 3.37), vitamin C (from 22.2 to 31.48), reducing and non-reducing sugars, anthocyanin (from 31.95 to 110), total phenolics (from 19.86 to 32.16), flavonoids (from 0.64 to 0.77), and antioxidants (from 48.8 to 67.6) from treatment 1 to treatment 9, respectively. The sensory studies of the beverage formulations revealed that treatment 9, which consisted of a 40% fruit base and 16 °Brix, was the most acceptable for further development of the beverage at a commercial scale. This study represents a novel scientific contribution toward the utilization of the undervalued fruit of C. spinarum L. for the development of a beverage product. Ultimately, it has the potential to address food insecurity issues worldwide while offering its associated health benefits.

Antioxidant and antimicrobial effects of essential oils from two salvia species with in vitro and in silico analysis targeting 1AJ6 and 1R4U proteins.

The Middle Atlas is a Moroccan territory that serves as an abode to plants with incredible biodiversity, of which aromatic and medicinal plants that have been of folkloric use are a significant component. However, their effective utilization in modern medicine requires the characterization of their phytochemicals to facilitate their entry into drug discovery pipelines. Hence, this study aimed to characterize and investigate the antioxidant activity and antimicrobial effects of the essential oils (EOs) of Salvia lavandulifolia subsp. mesatlantica and Salvia officinalis L. by use of in vitro and in silico assays. Ten phytochemicals were identified in the EOs of S. lavandulifolia, while twenty phytochemicals were identified in S. officinalis. Camphor was the most abundant compound in both species, comprising 26.70% and 39.24% of the EOs of S. lavandulifolia and S. officinalis, respectively. The EOs of both plants exhibited significant DPPH free radical scavenging activity, with S. lavandulifolia and S. officinalis showing estimated scavenging rates of 92.97% and 75.20%, respectively. In terms of Ferric Reducing Antioxidant Power (FRAP), S. officinalis demonstrated a higher value (72.08%) compared to that of S. lavandulifolia (64.61%). Evaluation of the antimicrobial effects of the EOs of S. officinalis and S. lavandulifolia against microorganisms revealed bactericidal activities against Proteus mirabilis and Bacillus subtilis at low concentrations. It showed bactericidal activities against Staphylococcus aureus and Candida albicans at a relatively higher concentration. Molecular docking of antioxidant and antimicrobial proteins offers significant insights into ligand-protein interactions, facilitating the development of innovative therapeutics from the current study. Ultimately, this study identified the phytochemical composition of S. lavandulifolia and S. officinalis and highlighted their potential for therapeutic discovery.

Pharmacological Properties of Chemically Characterized Extracts from Mastic Tree: In Vitro and In Silico Assays.

The mastic tree, scientifically known as Pistacia lentiscus, which belongs to the Anacardiaceae family, was used in this study. The aim of this research was to analyze the chemical composition of this plant and assess its antioxidant and antibacterial properties using both laboratory experiments and computer simulations through molecular docking, a method that predicts the binding strength of a small molecule to a protein. The soxhlet method (SE) was employed to extract substances from the leaves of P. lentiscus found in the eastern region of Morocco. Hexane and methanol were the solvents used for the extraction process. The n-hexane extract was subjected to gas chromatography-mass spectrometry (GC/MS) to identify its fatty acid content. The methanolic extract underwent high-performance liquid chromatography with a diode-array detector (HPLC-DAD) to determine the presence of phenolic compounds. Antioxidant activity was assessed using the DPPH spectrophotometric test. The findings revealed that the main components in the n-hexane extract were linoleic acid (40.97 ± 0.33%), oleic acid (23.69 ± 0.12%), and palmitic acid (22.83 ± 0.10%). Catechin (37.05 ± 0.15%) was identified as the predominant compound in the methanolic extract through HPLC analysis. The methanolic extract exhibited significant DPPH radical scavenging, with an IC50 value of 0.26 ± 0.14 mg/mL. The antibacterial activity was tested against Staphylococcus aureus, Listeria innocua, and Escherichia coli, while the antifungal activity was evaluated against Geotrichum candidum and Rhodotorula glutinis. The P. lentiscus extract demonstrated notable antimicrobial effects. Additionally, apart from molecular docking, other important factors, such as drug similarity, drug metabolism and distribution within the body, potential adverse effects, and impact on bodily systems, were considered for the substances derived from P. lentiscus. Scientific algorithms, such as Prediction of Activity Spectra for Substances (PASS), Absorption, Distribution, Metabolism, Excretion (ADME), and Pro-Tox II, were utilized for this assessment. The results obtained from this research support the traditional medicinal usage of P. lentiscus and suggest its potential for drug development.

Non-Aflatoxigenic Aspergillus flavus: A Promising Biological Control Agent against Aflatoxin Contamination of Corn.

Aflatoxins (AFs) are a family of mycotoxins produced by molds in agricultural products. To deal with this problem, one of the control methods is the biological solution using a non-pathogenic strain Aspergillus flavus NRRL 21882 (Afla-Guard). This study was conducted to evaluate the potential of A. flavus NRRL 21882 to control the AF contamination of corn in the field and during storage in 2018 and 2019. The experimental design consists of treatment at different vegetative stages of infested corn in the field trial. After the field has been harvested, half the corn kernels from both treated and control plots were treated with biopesticide; the other half of the kernels from each group were not treated and used as the control of the storage. Consequently, storage applications consisted of kernels: (1) not treated at all; (2) treated prior to storage; (3) field-treated; and (4) treated both in the field and prior to storage. After field trials, the AF content was very low in the treated plots, ranging from 0.50 to 1.04 µg/kg and from 0.50 to 0.73 µg/kg in 2018 and 2019, respectively, while the AF content in the control was 98.3 and 73.9 µg/kg in 2018 and 2019, respectively. After storage, corn kernels from field plots that were treated with the biopesticide (treated/control) showed low levels of AFs, even after they have been stored under conditions conducive to AF contamination. The biopesticide effect ranged from 98 to 99% and from 69 to 99% in the field and during storage, respectively. This paper has provided the first indications on AF biocontrol based on a competitive exclusion in the corn-growing region of Turkey. The data showed that spraying during the storage period did not provide any further prevention of AF contamination, and only treatment in the field had a significant effect on AFs that occurred in storage.

Non-spherical gold nanoparticles enhanced fluorescence of carbon dots for norovirus-like particles detection.

BACKGROUND: Norovirus is a common pathogen that causes foodborne outbreaks every year and the increasing number of deaths caused by it has become a substantial concern in both developed and underdeveloped countries. To date, no vaccines or drugs are able to control the outbreak, highlighting the importance of finding specific, and sensitive detection tools for the viral pathogen. Current diagnostic tests are limited to public health laboratories and/or clinical laboratories and are time-consuming. Hence, a rapid and on-site monitoring strategy for this disease is urgently needed to control, prevent and raise awareness among the general public. RESULTS: The present study focuses on a nanohybridization technique to build a higher sensitivity and faster detection response to norovirus-like particles (NLPs). Firstly, the wet chemical-based green synthesis of fluorescent carbon quantum dots and gold nanoparticles (Au NPs) has been reported. Then, a series of characterization studies were conducted on the synthesized carbon dots and Au NPs, for example, high-resolution transmission emission microscopy, fluorescence spectroscopy, fluorescence life-lime measurement, UV-visible spectroscopy, and X-ray diffraction (XRD). The fluorescence emission of the as-synthesized carbon dots and the absorption of Au NPs were located at 440 nm and 590 nm, respectively. Then, the plasmonic properties of Au NPs were utilized to enhance the fluorescence emission of carbon dots in the presence of NLPs in human serum. Here, the enhanced fluorescence response was linearly correlated up to 1 µg mL-1. A limit of detection (LOD) value was calculated to be 80.3 pg mL-1 demonstrating that the sensitivity of the proposed study is 10 times greater than that of the commercial diagnostic kits. CONCLUSIONS: The proposed exciton-plasmon interaction-based NLPs-sensing strategy was highly sensitive, specific, and suitable for controlling upcoming outbreaks. Most importantly, the overall finding in the article will take the technology a step further to applicable point-of-care (POC) devices.