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DEPT-Q (400 MHz) and 1 H (100 MHz) NMR data of compounds 2 in CDCl3-d; carbon multiplicities were determined by the DEPT-Q experiments.
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Malaria is one of the most important infectious diseases worldwide. The causative of the most severe forms of malaria, Plasmodium falciparum, has developed resistances against all the available antimalarial drugs. In the present study, the phytochemical investigation of the green seaweed Halimeda macroloba has afforded two new compounds 1–2, along...
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... 2 ( Supplementary Figures S5 and S6, Figures 1 and 2) showed eight characteristic resonances: six quaternary carbons at δ C 187.8, 188.2, 145.0, 141.1, 141.0, and 140.7, and two methyl groups at δ H 2.03, 2.04 (6H, s), and δ C 12.5, suggesting the characteristic structure of the 3,6-dimethyl,1,4-benzoquinone unit [29]. The 1H, DEPT-Q, HSQC, and HMBC NMR data (Table 2 [16]. Additionally, the HMBC experiment showed the characteristic 2 J HMBC correlation of proton H-2 , 2" δ H 2.50 (2H, overlapped) with C-2, 5 δ C 145.0, 141.1, and confirmed the attachment of the two 4-methyltridecane units C-2 , C-2" at C-2, C-5 of 3,6-dimethyl,1,4-benzoquinone unit ( Figure 2). ...Similar publications
Introduction: Selection of resistant malaria strains occurs when parasites are exposed to inadequate antimalarial drug concentrations. The proportion of uncomplicated falciparum malaria patients at risk of being sub-optimally dosed with the current World Health Organization (WHO) recommended artemisinin-based combination therapies (ACTs) is unknown...
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... The powder was macerated and extracted for 3 d each with 5 L of 70% ethanol. It was then concentrated under vacuum at 45˚C using a rotary evaporator (Buchi Rotavapor R-300, Cole-Parmer, Vernon Hills, IL, USA) to yield 30 g of crude extract [29]. ...
Wound healing, one of the most intricate and dynamic processes of the body, maintains skin integrity following trauma. One of the main issues that still exists is impaired wound healing, particularly for immunosuppressed patients. Recently, natural products from marine environments have been employed in wound-repairing activities. This work investigates the mesenchymal stem cells in the combined capacity of the bone marrow (BMMSC) for wound healing and Cystoseira sp. Algae extract in immunosuppressed rats. High-resolution liquid chromatography / MS investigation of Cystoseira extract revealed the prevalence of fatty acids that have wound-soothing potential. From constructed PPI network for wound healing and further analysis through molecular docking and molecular dynamics (MD) simulation experiments suggested that cystalgerone metabolite may be responsible for the wound healing-promoting effect of Cystoseira extract. According to the CD marker characterization of the BMMSC, 98.21% of them expressed CD90, and 97.1% expressed CD105. Sixteen d after immunity suppression (by 40 mg/kg hydrocortisone daily), an incision was made in the dorsal skin of the rat. The treatments were applied for 16 d and samples were taken from the tested groups on the 8 th , 14 th , and 16 th days. The BMMSCs / Cystoseira group showed significantly improved wound closure, thickness, density of new layers, and skin elasticity than the control group (p < 0.001). The BMMSCs / Cystoseira combination significantly reduced the oxidative indicators, pro-inflammatory cytokines, and immune markers, according to the RT-PCR gene expression study. In order to delve deeper into the complex interconnections among wound healing-related biological targets and pinpoint key factors in this complex process, we engaged in network pharmacology and computational research. Subsequently, we conducted a comprehensive computational analysis, including reverse docking, free energy (ΔG) computation, and molecular dynamics simulations, on the molecular structures of the annotated compounds. The purpose of this investigation was to identify potential new targets for these chemicals as well as any potential interactions they may have with different signaling pathways related to the wound healing process. Our research indicates that the primary compounds of Cystoseira holds potential wound healing therapeutic activity. Although more safety testing and clinical studies are required, the combination has great potential for regenerative medicine and could be a revolutionary advance in the healing of the wounds of immunosuppressed patients.
... The organic phase in each step separately evaporated under reduced pressure to afford the corresponding fractions I (24.0 g) and II (5.0 g), while the remaining mother liquor was concentrated down to give the aqueous fraction (III). All resulting fractions were kept at 4 °C for biological and phytochemical investigations [52][53][54][55][56][57][58][59]. ...
Phytochemical investigation of Key lime ( Citrus aurantifolia L., F. Rutaceae) peels afforded six metabolites, known as methyl isolimonate acetate (1), limonin (2), luteolin (3), 3ˋ-hydroxygenkwanin (4), myricetin (5), and europetin (6). The structures of the isolated compounds were assigned by 1D NMR. In the case of limonin (2), further 1- and 2D NMR experiments were done to further confirm the structure of this most active metabolite. The antiplasmodial properties of the obtained compounds against the pathogenic NF54 strain of Plasmodium falciparum were assessed in vitro. According to antiplasmodial screening, only limonin (2), luteolin (3), and myricetin (5) were effective (IC 50 values of 0.2, 3.4, and 5.9 µM, respectively). We explored the antiplasmodial potential of phytochemicals from C. aurantifolia peels using a stepwise in silico-based analysis. We first identified the unique proteins of P. falciparum that have no homolog in the human proteome, and then performed inverse docking, Δ G Binding calculation, and molecular dynamics simulation to predict the binding affinity and stability of the isolated compounds with these proteins. We found that limonin (2), luteolin (3), and myricetin (5) could interact with 20S a proteasome, choline kinase, and phosphocholine cytidylyltransferase, respectively, which are important enzymes for the survival and growth of the parasite. According to our findings, phytochemicals from C. aurantifolia peels can be considered as potential leads for the development of new safe and effective antiplasmodial agents.
... In 2022, Sayed and co-workers investigated new halogenated compound (22) from Halimeda macroloba seaweed with potential inhibitory activity against Plasmodium falciparum and cytochrome-C reductase as a potential target with IC 50 of 3.2 μg/mL. [77] The mode of interaction of compound 22 inside the active site of cytochrome-C bc1 reductase (PDB ID: 4PD4)was putatively determined using comprehensive molecular docking and MD simulations of 50 ns. (Figure 7) This has revealed compound 22 as a good scaffold for the future Figure 5. Reported anti-malarial agents (16)(17)(18) subjected to the study of MD simulations. ...
Molecular dynamics simulations have been developed as the most powerful tool in the field of computational chemistry for the discovery of novel anti‐protozoal agents against malaria. In this review, the recent advancements and developments in the field of molecular dynamics simulations driven identification and optimization of promising anti‐protozoal agents have been highlighted along with the use of advanced simulation softwares, energy calculations, stability parameters, and many more. To the best of our knowledge, the present work has been the first review article to highlight the use of molecular dynamics simulations for the discovery of anti‐plasmodial agents with the aim to dig out the significant insights into the simulations having the applications for the benefit of computational and medicinal chemists.
... The products were then extracted by using n-hexane (2-5 mL). In a rotary evaporator (Buchi Rotavapor R-300, Cole-Parmer, Vernon Hills, IL, USA) under vacuum and at 40 • C, the samples were concentrated and dried in the end [29][30][31][32]. ...
... Using the AMDIS program (www.amdis.net, accessed on 24 May 2022), the chemical components of the fatty acids were deconvoluted and identified by their retention indices in relation to the n-alkanes C8-C22 [31][32][33]. ...
Nutritional deficits in one’s diet have been established as the key risk factor for T2DM in recent years. Nutritional therapy has been demonstrated to be useful in treating T2DM. The current study was carried out to assess the nutritional composition of bovine (12 months), chicken (4 months), sheep (13 months), and goat (9 months) femur bone extracts, as well as their potential therapeutic effects on T2DM regression in a Wistar albino rat model (500 mg/kg b.wt.). The proximate composition of the different extracts, their fatty acid composition, their amino acids, and their mineral contents were identified. In vivo data indicated considerably improved T2DM rats, as seen by lower serum levels of TL, TG, TC, ALT, AST, ALP, bilirubin, creatinine, urea, IL-6, TNF-α, sICAM-1, sVCAM-1, and MDA. Low levels of HDL-C, GSH, and total proteins were restored during this study. Histological investigations of liver and pancreatic tissue revealed that the distribution of collagen fibers was nearly normal. The bovine extract, on the other hand, was the most active, followed by the sheep, goat, and finally chicken extract. This research could result in the creation of a simple, noninvasive, low-cost, and reliable method for T2DM control, paving the way for potential early therapeutic applications in T2DM control.
... The extract was additionally concentrated using reduced pressure to give a syrupy consistency utilizing a rotary evaporator (Buchi Rotavapor R-300, Cole-Parmer, Vernon Hills, IL, USA), kept at 45 • C to afford 20.0 g crude extract. Moreover, this was maintained at 4 • C for biological and metabolomic studies [38,[59][60][61][62][63][64][65][66][67][68][69][70][71]. ...
Abelmoschus esculentus Linn. (okra, F. Malvaceae) is a fruit widely consumed all over the world. In our study, the anti-Alzheimer's potential of A. esculentus was evaluated. An in vitro DPPH free radical assay on A. esculentus seed's total extract and AChE inhibition potential screening indicated a significant anti-Alzheimer's activity of the extract, which was confirmed through an in vivo study in an aluminum-intoxicated rat model. Additionally, in vivo results demonstrated significant improvement in Alzheimer's rats, which was confirmed by improving T-maze, beam balance tests, lower serum levels of AChE, norepinephrine, glycated end products, IL-6, and MDA. The levels of dopamine, BDNF, GSH, and TAC returned to normal values during the study. Moreover, histological investigations of brain tissue revealed that the destruction in collagen fiber nearly returns back to the normal pattern. Metabolomic analysis of the ethanolic extract of A. esculentus seeds via LC-HR-ESI-MS dereplicated ten compounds. A network pharmacology study displayed the relation between identified compounds and 136 genes, among which 84 genes related to Alzheimer's disorders, and focused on AChE, APP, BACE1, MAPT and TNF genes with interactions to all Alzheimer's disorders. Consequently, the results revealed in our study grant potential dietary elements for the management of Alzheimer's disorders.
... The leftover mother liquor was then concentrated to produce the aqueous fraction (V). The final fractions were all stored at 4 • C for biological and phytochemical analysis [7,[34][35][36][37][38]. ...
Tamarindus indica Linn (tamarind, F. Leguminosae) is one of the most widely consumed edible fruits in the world. Phytochemical investigation of tamarind pulp n-butanol fraction yielded one new (+)-pinitol glycoside compound 1 (25% w/w), and 1D, 2D NMR, and HRESIMS investigation were used to confirm the new compound’s structure. (+)-Pinitol glycoside showed anti-Alzheimer potential that was confirmed in prophylactic and treatment groups by decreasing time for the T-maze test; decreased TAO, brain and serum AChE, MDA, tau protein levels, and β amyloid peptide protein levels; and increasing GPX, SOD levels, and in vivo regression of the neurodegenerative features of Alzheimer’s dementia in an aluminum-intoxicated rat model. The reported molecular targets for human Alzheimer’s disease were then used in a network pharmacology investigation to examine their complex interactions and identify the key targets in the disease pathogenesis. An in silico-based analysis (molecular docking, binding free energy calculation (ΔGBinding), and molecular dynamics simulation) was performed to identify the potential targets for compound 1. The findings of this study may lead to the development of dietary supplements for the treatment of Alzheimer’s disease.
... Seaweeds have viable potentials in recent research due to their abundance and metabolic diversity (Nazarudin et al. 2020). Halimeda macroloba is a calcified or calciferous green seaweed (Elmaidomy et al. 2022). Despite its calcium-rich potential, it has been used to neutralize the soil during reclamation. ...
The reclamation potential of Halimeda microloba in sodic soil was studied. The soil sample was collected and soil quality parameters were studied before and after reclamation. The seaweed was collected from the southeast coast of India and it was identified as Halimeda microloba. In addition, various commercial fertilizers including Rhizobium, Azotobacter, Azospirillum, Trichoderma, Pseudomonas, and gypsum were purchased, isolated, and identified for their influential reclamation. A pot experiment was carried out and after 1 month of treatment, the soil parameters were accomplished. The Vigna radiata (green gram) seeds were sought, monitored, and examined periodically. After reclamation treatment, the pH was greatly reduced from 9.8 to 8.0 in Halimeda microloba treatment. Meanwhile, electrical conductivity and exchangeable sodium percentage levels were diminished from 713.8 to 234.3 µs/cm and 62 to 21% respectively in gypsum treatment. Furthermore, the calcium content in gypsum was found to be 5010 mg/100 kg, and in Halimeda microloba of about 3772 mg/100 kg. Similarly, microbial biomass carbon was found to be a notable increase (P < 0.05) in gypsum and seaweed treatment as compared to control. There is a substantial growth of bacterial and fungal populations in seaweed and gypsum-treated soil. However, the individual use of different microorganisms has shown limited outcomes on the sodic soil. Indeed, the treatment with gypsum/seaweed, and seaweed shows promising in plant growth, soil enzyme activity (dehydrogenase), and enhanced nutrient uptake in the soil gypsum treatment. Finally, this study is the first attempt as proved as Halimeda microloba is an efficient biological candidate for ameliorate sodic soil transformation with a wide range of agricultural benefits.Graphical abstract
... Plant material, chemicals, reagents, spectral analyses, extraction [20,44,[59][60][61][62][63], fractionation [64][65][66][67][68][69][70], and GC/MS analysis [62,[71][72][73][74] of Cocos nutifera seeds are discussed in detail in the Supplementary Materials. ...
Scabies is an invasive skin condition caused by Sarcoptes scabiei mites. The present study investigates the antiscabies potential of coconut seed extract (CSE) in rabbits. GC-MS analysis of the seed oil identified 17 known compounds, while CSE phytochemical investigation afforded 4 known ones. The topical application of seed extract improved all signs of infection, and the improvement started 3 days post application. However, in vitro application of the extract caused 99% mortality of mites 1 day post application. Histopathological examination revealed the absence of inflammatory infiltration and hyperkeratosis of the epidermis, compared with ivermectin-treated groups which revealed less improvement. The mRNA gene expression results revealed a suppression of IL-1β, IL-6, IL-10, MMP-9, VEGF, and MCP-1, and an upregulation of I-CAM-1, KGF as well as TIMP-1. The docking analysis emphasized a strong binding of gondoic acid with IL-1β, IL-6, and VEGF with high binding scores of −5.817, −5.291, and −8.362 kcal/mol, respectively, and a high binding affinity of 3″(1‴-O-β-D-glucopyranosyl)-sucrose with GST with −7.24 kcal/mol. Accordingly, and for the first time, our results highlighted the scabicidal potential of coconut seed extract, which opens the gate for an efficient, cost-effective as well as herbal-based alternative for the control of scabies in rabbits.
... 5 Recently, there has been great interest in the search for nature-based anti-infectious agents due to diminished side effects, multiple mechanisms of action and the limited risk of recurrence. 6 The Moringa oleifera (drumstick, the miracle tree) leaf extract was selected for this study. It is an edible plant, belonging to the family Moringaceae, native to Africa, South Asia and other tropical regions and has been traditionally used for eradication of diverse microbial diseases. ...
Otomycosis is a serious superficial mycotic infection of the outer ear canal caused by some pathogenic species of Candida and Aspergillus. The infection remains a challenge to clinicians owing to the incomplete efficacy of market-available antifungal agents and high recurrence rates. The Moringa oleifera leaf ethanol extract showed efficacy against Candida albicans SC5314, compared to Nystatin® as a reference with MIC values of 7 and 718.33 μg ml-1, respectively. The extract was mixed with lecithin and chitosan to give Moringa core/shell giant nanoparticles, with a good zeta potential (+59.2 mV), a suitable entrapment efficiency (61%) and an enhanced release reaching up to 90% at 8 h. Clinical isolates from oomycote patients were identified via DNA sequencing as Candida parapsilosis, Aspergillus niger and Aspergillus flavus, and the effect of the prepared nanoparticles was tested against them via disk diffusion assay to give inhibition zones of 75, 55 and 55 mm, compared to Nystatin® with 35, 25 and 20 mm, respectively. Interestingly, patients treated with the Moringa-loaded nanoparticles experienced improvement within 1 week with no recurrence for more than 3 months. To have some insight into the bioactive components in the Moringa extract, LC-HRMS-based identification has been employed which led to the annotation of 27 compounds. Subsequent comprehensive in silico investigation suggested some alkaloids to be responsible for the activity targeting the fungal 14-α-demethylase enzyme (CYP51B). Our study revealed that Moringa extract-loaded nanoparticles attained an enhanced antifungal efficacy compared to Nystatin® and therefore they can be employed against invasive and drug-resistant otomycotic infections.
Osteoarthritis (OA) is a degenerative joint disease, characterized by infiltration of monocytes into the synovial joint which promotes inflammation, stiffness, joint swelling, cartilage degradation and further bone destruction. The leaves of Ocimum forskolei have been used for inflammation-related disease management in traditional medicine. Additionally, the downregulation of NF-κB and the MMP/TIMP-1 ratio has been shown to protect against OA. The LC-HR-MS metabolic analysis of Ocimum yielded 19 putative compounds, among which ursolic acid (UA) was detected. Ursolic acid possesses significant anti-inflammatory effects and has been reported to downregulate oxidative stress and inflammatory biomarkers. It was tested on rats in a model of intra-articular carrageenan injection to investigate its efficacy on osteoarthritis progression. The UA emulgel exerted chondroprotective, analgesic and local anaesthetic efficacies confirmed via histopathological investigation and radiographical imaging. A network pharmacology followed by molecular docking highlighted TNF-α, TGF-β and NF-κB as the top filtered genes. Quantitative real-time PCR analysis showed that UA significantly attenuated serum levels of TNF-α, IL-1β, NF-κB, MMP-9/TIMP-1 and elevated levels of TGF-β. Taken together, these results suggest that UA could serve as a functional food-derived phytochemical with a multi-targeted efficacy on progression of OA, regulating the immune and inflammatory responses, particularly, attenuating chondrocytes degeneration via suppression of NF-κB and MMP-9/TIMP-1. Accordingly, UA might be a promising alternative to conventional therapy for safe, easily applicable and effective management of OA.
