Search

The effect of three rootstocks on the responsiveness of "Superior Seedless" grapes to cold storage was investigated in this study during the growing seasons of 2021 and 2022. The "Superior Seedless" bunches were preserved for 90 days at 4 ± 1°C and 98 ± 2 relative humidity%. The "Superior Seedless" bunch response under cold storage was shown to be influenced by the rootstocks. According to the study, bunches picked from "Superior Seedless" that were grown on the "1103 Paulson" rootstocks performed better in antioxidant enzyme activities (AEAs) than bunches obtained from other rootstocks. Furthermore, during cold storage, the rates of H2O2 and O2−generation decreased more rapidly. However, combined with a low electrolyte leakage percentage (EL%) and malondialdehyde (MDA) accumulation, the 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) scavenger concentration increased during the cold storage period. Furthermore, while berry quality traits were harvested from "Superior Seedless" grafted onto "1103 Paulson" rootstock, they were improved compared to other rootstocks. The molecular docking technique is performed to evaluate the binding affinity of antioxidant enzymes with a group of intracellular ligands, including DPPH, MDA, ascorbic acid, and tartaric acid, which show great results with respect to the DPPH compound. Following these findings, it can be concluded that the influence of rootstocks on "Superior Seedless" bunch responses to low cold storage represents a novel potential natural effect of rootstocks on responding bunches of "Superior Seedless" to low cold storage. [ABSTRACT FROM AUTHOR]

Callistemon is an aromatic genus of flowering plants belonging to family Myrtaceae. The essential oils of C. subulatus leaves were collected in four seasons and analyzed using GC/MS. The oils demonstrated monoterpenes as the predominant class. Eucalyptol was the main component in all seasons; summer (66.87%), autumn (58.33%), winter (46.74%) and spring (44.63%), followed by α-pinene; spring (31.41%), winter (28.69%), summer (26.34%) and autumn (24.68%). Winter oil, the highest yield (0.53 mL/100g), was further investigated for its inhibitory activity against enzymes associated with ageing; elastase and acetylcholinesterase. It remarkably inhibited elastase and acetylcholinesterase with IC50 values of 1.05 and 0.20 µg/ml, respectively. A molecular docking study was conducted for the major oil components on the active sites of target enzymes. Eucalyptol revealed the best binding affinity for both enzymes. C. subualtus oil could be used as supplement for management of ageing disorders like skin wrinkles and dementia. [ABSTRACT FROM AUTHOR]

Trypanosomiasis is a protozoan disease transmitted via Trypanosoma brucei. This study aimed to examine the metabolic profile and anti-trypanosomal effect of methanol extract of Thunbergia grandifolia leaves. The liquid chromatography-high resolution electrospray ionisation mass spectrometry (LC-HRESIMS) revealed the identification of fifteen compounds of iridoid, flavonoid, lignan, phenolic acid, and alkaloid classes. The extract displayed a promising inhibitory activity against T. brucei TC 221 with MIC value of 1.90 μg/mL within 72 h. A subsequent in silico analysis of the dereplicated compounds (i.e. inverse docking, molecular dynamic simulation, and absolute binding free energy) suggested both rhodesain and farnesyl diphosphate synthase as probable targets for two compounds among those dereplicated ones in the plant extract (i.e. diphyllin and avacennone B). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling of diphyllin and avacennone were calculated accordingly, where both compounds showed acceptable drug-like properties. This study highlighted the antiparasitic potential of T. grandifolia leaves. [ABSTRACT FROM AUTHOR]

Oxidative stress can be a series burden on human health and may lead to many chronic diseases such as diabetes and neurological disorders. The use of natural products to scavenge the reactive oxygen species has attracted the attention of many researchers, to safely manage these conditions with fewer side effects, in available and cost-effective ways. The current study aimed at the isolation and structure elucidation of sweroside from Schenkia spicata (Gentianaceae) and the evaluation of its antioxidant, antidiabetic, neuroprotective, and enzyme inhibitory potential via in vitro and in silico studies. The antioxidant potential was evaluated by a variety of assays as ABTS, CUPRAC and FRAP, showing values of 0.34 ± 0.08, 21.14 ± 0.43, and 12.32 ± 0.20 mg TE/g, respectively, while demonstrating 0.75 ± 0.03 mmol TE/g for phosphomolybdenum (PBD) assay. Acetylcholinestrase (AChE), butyrylcholinesterase (BChE) and tyrosinase inhibitory activities were used to evaluate the neuroprotective effect, while the antidiabetic potential was evaluated by measuring α-amylase and glucosidase inhibitory activities. Results revealed that sweroside showed antioxidant and inhibitory effects on the enzymes tested with the exception of AChE. It demonstrated good tyrosinase inhibitory ability with 55.06 ± 1.85 mg Kojic acid equivalent /g. Regarding the antidiabetic ability, the compound displayed both amylase and glucosidase (0.10 ± 0.01 and 1.54 ± 0.01 mmol Acarbose equivalent/g, respectively) inhibitory activities. Molecular docking studies of sweroside on the active sites of the aforementioned enzymes in addition to NADPH oxidase were performed using Discovery Studio 4.1 software. Results revealed good binding affinities of sweroside to these enzymes mainly through hydrogen bonds and van der Waals interactions. Sweroside can be an important antioxidant and enzyme inhibitory supplement, yet further in vivo and clinical studies are required. [ABSTRACT FROM AUTHOR]

Calendula officinalis L. (Asteraceae), commonly known as English or pot marigold, is an herbaceous plant with edible flowers. In this study, UPLC-ESI-MS/MS analysis was used for tentative identification of compounds in marigold flower methanol extract (MFE). In addition, RP-HPLC-DAD analysis was used to quantify the flavonoids hesperidin and rutin in MFE. The antileishmanial potentials of the crude extract and compounds were evaluated against Leishmania major promastigotes and amastigotes. Further, in vivo 4-day antimalarial testing of the extract and compounds was carried out at doses of 25 mg kg−1 per day using mice infected with ANKA strain of Plasmodium berghei, following standard procedure. Molecular docking studies were carried out to assess the binding mode of flavonoids against the vital targets of L. major, including pteridine reductase 1 and farnesyl diphosphate synthase enzymes. The in silico antimalarial potentials of flavonoids were evaluated against wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase and phosphoethanolamine methyltransferase enzymes. Twenty compounds were tentatively identified by UPLC-ESI-MS/MS analysis of MFE, of which, seven flavonoids, six saponins, three phenolic acids, three fatty acids, and a triterpene glycoside were identified. MFE phytochemical analysis revealed that hesperidin content was 36.17 mg g−1 extract, that is, 9.9-fold their content of rutin (3.65 mg g−1 extract). The method was validated to ensure reproducibility of the results. The tested samples exhibited antileishmanial potentials against L. major promastigotes, with IC50 values of 98.62, 118.86, and 104.74 ng µL−1 for hesperidin, rutin, and MFE, respectively. Likewise, hesperidin showed inhibitory potentials against L. major amastigote with an IC50 value of 108.44 ± 11.2 µM, as compared to miltefosine. The mean survival time, parasitemia, and suppression percentages showed similar results for the three samples against ANKA strain of P. berghei. The docking studies showed good binding affinities of rutin and hesperidin with numerous H-bonding and van der Waals interactions. Marigold flowers are nutraceuticals, presenting important sources of bioactive flavonoids with potential against neglected tropical diseases. [ABSTRACT FROM AUTHOR]

GC-MS profiling and metabolomics study of anise and star anise oils obtained by hydrodistillation, n-hexane, and microwave-assisted extraction methods were conducted herein. Trans-anethole was the major phenylpropanoid in both oils. Principal component and hierarchical cluster analyses revealed a clear separation of different extraction methods. Microwave-assisted star anise oil (MSA) revealed the highest anethole content (93.78%). MSA oil showed antioxidant activity using DPPH and ABTS assays, this was verified via an in-silico docking study of its major compounds on human tyrosinase and NAD(P)H oxidase. Trans-anethole displayed the best fitting scores (-8.9 and -10.1 Kcal/mole, respectively). MSA oil showed promising cytotoxic activity on different cell lines, mainly the cervical (HeLa) cell lines. Cell cycle inhibition at the G0-G1 phase was observed with an early apoptotic effect of the oil on HeLa cells. Trans-anethole achieved the best docking scores (-7.9, -9.3 and -9.9 Kcal/mole) for in-silico study on EGFR, CDK2 and CDK4 enzymes engaged in cancer, respectively. [ABSTRACT FROM AUTHOR]

Maintaining healthy skin is important for a healthy body. At present, skin diseases are numerous, representing a major health problem affecting all ages from neonates to the elderly worldwide. Many people may develop diseases that affect the skin, including cancer, herpes, and cellulitis. Long-term conventional treatment creates complicated disorders in vital organs of the body. It also imposes socioeconomic burdens on patients. Natural treatment is cheap and claimed to be safe. The use of plants is as old as mankind. Many medicinal plants and their parts are frequently used to treat these diseases, and they are also suitable raw materials for the production of new synthetic agents. A review of some plant families, viz., Fabaceae, Asteraceae, Lamiaceae, etc., used in the treatment of skin diseases is provided with their most common compounds and in silico studies that summarize the recent data that have been collected in this area. [ABSTRACT FROM AUTHOR]

Moringa oleifera Lam. (Moringaceae) is an adaptable plant with promising phytoconstituents, interesting medicinal uses, and nutritional importance. Chemical profiling of M. oleifera seeds assisted by LC-HRMS (HPLC system coupled to a high resolution mass detector) led to the dereplication of 19 metabolites. Additionally, the wound healing potential of M. oleifera seed extract was investigated in male New Zealand Dutch strain albino rabbits and supported by histopathological examinations. Moreover, the molecular mechanisms were investigated via different in vitro investigations and through analyzing the relative gene and protein expression patterns. When compared to the untreated and MEBO®-treated groups, topical administration of M. oleifera extract on excision wounds resulted in a substantial increase in wound healing rate (p < 0.001), elevating TGF-β1, VEGF, Type I collagen relative expression, and reducing inflammatory markers such as IL-1β and TNF-α. In vitro antioxidant assays showed that the extract displayed strong scavenging effects to peroxides and superoxide free radicals. In silico studies using a molecular docking approach against TNF-α, TGFBR1, and IL-1β showed that some metabolites in M. oleifera seed extract can bind to the active sites of three wound-healing related proteins. Protein–protein interaction (PPI) and compound–protein interaction (CPI) networks were constructed as well. Quercetin, caffeic acid, and kaempferol showed the highest connectivity with the putative proteins. In silico drug likeness studies revealed that almost all compounds comply with both Lipinski's and Veber's rule. According to the previous findings, an in vitro study was carried out on the pure compounds, including quercetin, kaempferol, and caffeic acid (identified from M. oleifera) to validate the proposed approach and to verify their potential effectiveness. Their inhibitory potential was evaluated against the pro-inflammatory cytokine IL-6 and against the endopeptidase MMPs (matrix metalloproteinases) subtype I and II, with highest activity being observed for kaempferol. Hence, M. oleifera seeds could be a promising source of bioactive compounds with potential antioxidant and wound healing capabilities. [ABSTRACT FROM AUTHOR]

Despite the mounting global burden of antimicrobial resistance (AMR), the generation of new classes of effective antimicrobials still lags far behind. The interplay between multidrug resistance and biofilm formation in Acinetobacter baumannii has drastically narrowed the available therapeutic choices. The use of natural compounds holds promise as an alternate option for restoring the activity of existing antibiotics and attenuating virulence traits through reduced biofilm formation. This study aimed to evaluate the modulatory effect of combining cinnamic and gallic acids at ½MIC with various antibiotics against multidrug-resistant (MDR) A. baumannii clinical isolates as well as study the effect on the expression of the biofilm-associated genes (bap, csuE, ompA) via quantitative, real-time PCR. Combining cinnamic or gallic acid with imipenem, amikacin or doxycycline resulted in significant reduction of resistance (p < 0.05). On the contrary, no effect was recorded when both acids were combined with levofloxacin, and only cinnamic acid had a synergistic effect with colistin. The transcriptomic changes of biofilm-related genes in the presence of gallic acid at ½MIC were compared with untreated control samples. The fold expression values proved that gallic acid substantially down-regulated the respective genes in all five strong biofilm formers. Molecular docking studies of gallic and cinnamic acids on target genes revealed good binding affinities and verified the proposed mechanism of action. To the best of our knowledge, this is the first report on the effect of gallic acid on the expression of bap, csuE and ompA genes in A. baumannii, which may permit its use as an adjunct anti-virulence therapeutic strategy. [ABSTRACT FROM AUTHOR]

Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals. The primary treatment is either supportive or symptomatic. Natural products have an important role in the development of various drugs. Thus, screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses. In the current study, an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents, (e.g., procyanidin B2, theaflavin, quercetin, ellagic acid, caffeoylquinic acid derivatives, berginin, eudesm-1ß, 6a, 11-triol and arbutin), on the crystal structure of SARS-CoV-2 main protease (PDB ID: 6w63) using AutoDock-Vina software. Many of the docked compounds revealed good binding affinity, with procyanidin B2 (-8.6 Kcal/mol) and theaflavin (-8.5 Kcal/mol) showing a better or similar binding score as the ligand (-8.5 Kcal/mol). Molecular dynamics simulations were carried out at 100 ns and revealed that procyanidin B2 forms a more stable complex with SARS-CoV-2 main protease than theaflavin. Procyanidin B2, theaflavin, and 4,5-dicaffeoylquinic acid were evaluated for toxicity by ProTox-II webserver and were non-toxic according to the predicted LD50 values and safe on different organs and pathways. Additionally, these phytoconstituents showed good ADME properties and acceptable lipophilicity, as evaluated using WLOGP. Amongst the tested compounds, procyanidin B2 showed the highest lipophilic value. It is worth mentioning that these natural inhibitiors of SARS-CoV-2 main protease are components of green and black tea that can be used as a supporting supplement for COVID patients or as potential nuclei for further drug design and development campaigns. [ABSTRACT FROM AUTHOR]

Fungal factories emerge as a promising source for the production of bioactive natural products. This study reports the isolation and structure elucidation of pulchranin A, for the first time, from an endophytic fungus (Aspergillus TRL1), which was cultured from Tabebuia rosea (Bignoniaceae) stems and identified by DNA ITS sequencing. Pulchranin A showed promising in-vitro cytotoxic effects against breast (MCF-7), liver (Hep-G2) and colorectal (HCT) cell lines, with IC50 values of 63, 80 and 91 µg/mL, respectively. In addition, it inhibited three cyclin-dependent kinases (CDK1, CDK2 and CDK4) in MCF-7 cells with IC50 values of 9.82, 15.6 and 2.7 µg/mL, respectively. Results were further supported by in-silico molecular docking of pulchranin A to CDK1, CDK2, and CDK4 crystal structures, where it demonstrated good interactions by H-bonding, hydrophobic and Pi-Pi interactions with different amino acid residues of these enzymes. Pulchranin A might be a potential CDK inhibitor in human breast cancer cells. [ABSTRACT FROM AUTHOR]

[Display omitted] • HPLC/MS of BGE showed fifteen compounds, as aminobutyric acid and S -allyl-cysteine. • GC-MS of BGE fraction revealed mainly methyl octadecadienoate and ethyl palmitate. • BGE showed anti-inflammatory and neuroprotective effects in MS rat model. • Rats receiving BGE showed improved cognitive and histopathological features. • Molecular docking showed good binding affinities of BGE major compounds to iNOS. Black garlic aqueous-ethanol extract (BGE) was evaluated for its antioxidant and anti-inflammatory effects in multiple sclerosis induced-rat model. It was also analyzed using high-performance liquid chromatography-mass spectrometry (HPLC-MS), where fifteen compounds were identified, as aminobutyric acid and S-a llyl-cysteine. The extract was standardized to citric acid content (4.77 mg/g extract), and its hexane fraction was analyzed by gas chromatography-mass spectrometry (GC-MS), revealing mainly methyl 9 E ,12 E -octadecadienoate, and ethyl palmitate. BGE administration in MS-induced groups showed significant amelioration in biochemical parameters through ELISA assessment of brain IL-10, TNF, α-2 macroglobulin, ERK1, ERK2, MAP2, MBP, and Nrf2 markers; decreased pro-inflammatory markers and elevated antioxidant parameters. Histopathological assessment of BGE-receiving rats' brains showed less demyelination, and enhanced cognition. A molecular docking study showed that γ-glutamyl- S -methyl-cysteine sulfoxide, S -allyl cysteine, aminobutyric acid, and palmitic acid ethyl ester have good affinities to inducible nitric oxide synthase (iNOS). BG can be further investigated for beneficial potential in MS disease. [ABSTRACT FROM AUTHOR]

Breast cancer is the most common among women cancers and the most likely to cause death. Citrus plants essential oils are reported for having potential cytotoxic activities. Thirty three and thirty five compounds were identified from leaves and green branches of Citrus limon (L.) Burm. family (Rutaceae), respectively. The main components were limonene (47.24 %; 55.23 %), geranial (14.48 %; 7.94 %) and neral (12.1 %; 6.1 %). Lemon leaf oil showed cytotoxic activity against breast carcinoma cells (MCF-7) at IC50 of 10 % (v/v). A significant increase in the expression levels of the apoptotic protein caspase-8, a significant decrease in the expression levels of both the anti-apoptotic protein BcL-2 and the proliferative marker Ki-67 were observed (in comparison with un treated cells ; p<0.05). The docking results showed high affinity of geranial against caspase-8 and caspase-9 indicating the promising cytotoxic effect of lemon oil through enhancing apoptosis. Further studies are required to test the safety and toxicological properties of the oil as medicine. [ABSTRACT FROM AUTHOR]

A novel biflavonoid [kaempferol (6→8″) apigenin] was isolated from the leaves ofJacaranda acutifolia. The structure was elucidated based on chemical evidence, 1D and 2D spectroscopic analyses as well as spectrometric techniques. The compound showed promising cytotoxic activity against breast cancer cell line MCF-7. The anticancer activity was explained via virtual docking of the isolated compound to the main sites in the human cyclin-dependent kinase2 (CDK2) crystal structure. [ABSTRACT FROM PUBLISHER]

Obesity and its comorbidities represent a major health problem worldwide. Treatment by reducing food intake and physical activity interventions has limited success especially with elderly people with chronic diseases. Nutraceuticals are naturally originated and successfully used for their physiological and nutritional benefit in health care. They might be alternative means to help lose weight and reduce obesity-associated metabolic disorders with the improvement of health, delay the aging process, prevention of chronic diseases, increase of life expectancy, or support to the structure or function of the body. The current study enumerates the inherent role of nutraceuticals in the management of obesity and its related comorbidities. The study is supported with the molecular docking studies discussing the mechanism of action. An attempt to optimize the role of nutraceuticals is made in this article in addition to widen the scope of its use in this chronic worldwide disease. [ABSTRACT FROM AUTHOR]