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Citronellol (CT) is a monoterpene alcohol present in the essential oil of plants of the genus Cymbopogon and exhibits diverse pharmacological activities. The aim of the current study was to investigate the hepatoprotective potential of CT against ethanol-induced toxicity in HepG2 cell lines. Silymarin (SIL) was used as a standard drug. MTT, crystal violet assay, DAPI, and PI staining were carried out to assess the effect of ethanol and CT on cell viability. RT-PCR determined the molecular mechanisms of hepatoprotective action of CT. CT ameliorated cell viability and restricted ethanol-induced cell death. DAPI and PI staining showed distinct differences in cell number and morphology. Less cell viability was observed in the diseased group obviously from strong PI staining when compared to the CT- and SIL-treated group. Moreover, CT showed downregulation of interleukin (IL-6), transforming growth factor-beta 1 (TGF-β1), collagen type 1 A 1 (COL1A1), matrix metalloproteinase-1 (MMP-1), tissue inhibitor of metalloproteinase-1 (TIMP-1) and glutathione peroxidase-7 (GPX-7) levels. Molecular docking studies supported the biochemical findings. It is concluded that the cytoprotective activity of CT against ethanol-induced toxicity might be explained by its anti-inflammatory, immunomodulatory, and collagen-regulating effects.

Breast cancer is the biggest cause of death among women worldwide. Natural chemicals from medicinal plants offer promise for cancer therapy. This research screens 29 Dryopteris species plant-derived chemicals, mostly phloroglucinols, for breast cancer therapy potential. First, we used Gaussian09 and DFT/B3LYP/6-311+G(d, p) calculations to evaluate compound stability and reactivity. We conducted molecular docking experiments to identify drugs with high binding affinity for the PI3Kα protein’s active pocket. DJ1–DJ22 were found to be the most effective PI3Kα inhibitors, with energies ranging from −8.0 to −9.2 kJ/mol. From in silico pharmacokinetic and bioactivity screening, DJ3, DJ7, and DJ18 were identified as promising PI3Kα inhibitors. PI3Kα backbone stability was tested in a water model using molecular dynamics simulations employing DJ3, DJ7, DJ18, and Trastuzumab as a pharmacological reference. Synthesis of target-hit DJ3, DJ7, and DJ18 derivatives may lead to breast cancer drug-like molecules for related cancers. The work uses in silico methods to find natural phloroglucinols for breast cancer therapy, enabling new chemotherapeutic drugs.

Acute myeloid leukemia (AML) takes center stage as a highly prevalent and aggressive clonal disorder affecting hematological stem cells. FMS-like tyrosine kinase 3 (FLT3) mutations were prevalent in nearly 30% of the AML cases. However, efforts have led to the development of anti-mutant FLT3 drugs, such as midostaurin, gilteritinib, and quizartinib, to improve treatments. Currently, we are exploring the ability of compounds from anti-leukemic plants to be used in AML therapies, focusing on mutant FLT3 inhibition. Employing computational techniques such as drug-likeness assessment, molecular docking, pharmacokinetics properties profiling, molecular dynamics simulations (MDS), and free energy calculations, we identified 43 out of 57 compounds with oral drug potential. Notably, 7 out of 43 compounds, including flavopiridol, sanggenol Q, norwogonin, oblongixanthones A, oblongixanthones B, apigenin, and luteolin exhibited strong binding affinities ranging from −9.0 to −9.8 kcal/mol, surpassing the control drug gilteritinib (−6.3 kcal/mol). Notably, flavopiridol and norwogonin displayed highly favorable pharmacokinetics and low toxicity profiles. MDS confirmed the stability of their binding through parameters such as root mean square deviation, root mean square fluctuation, and radius of gyration (R g) over 100 ns simulations. Flavopiridol and norwogonin emerge as promising candidates for the development of mutant FLT3 inhibitors. Therefore, experimental studies are warranted to validate their therapeutic potential.

This study evaluated the volatile components of Cannabis sativa L. essential oils (CSEOs) and their pharmacological potential in vitro, in animal, and in silico. The anti-oxidant capacities of volatile compounds were tested using 2,2-diphenyl-1-picrylhydrazyl (DPPH), ferric reducing antioxidant power (FRAP), total anti-oxidant capacity (TAC), and gas chromatography-mass spectrometry (GC-MS). Anti-microbial activity against bacterial and fungal strains was assessed using disk diffusion and micro-dilution, and acute toxicity was examined on mice using OECD 423 criteria. The results indicate that the main components were β-caryophyllene (31.54%), α-humulene (12.62%), β-myrcene (4.83%), and α-pinene (4.69%). The essential oil showed high anti-oxidant ability (IC50 = 0.981 ± 0.059 mg/ml for DPPH, EC50 = 1.74 ± 0.05 for FRAP), and TAC of 0.101 ± 0.001 mg AAE/g. Additionally, it showed significant antibacterial action against Gram-negative organisms, such as Escherichia coli (11.33 ± 0.00 mm), Klebsiella pneumonia (9 ± 0.00 mm), and Pseudomonas aeruginosa (9.34 ± 0.00), with MICs ranging from 0.0052 to 0.0208 mg/CSEO demonstrated antifungal activity against Candida albicans and Fusarium proliferatum, with activity levels of 18.66 ± 0.88 mm, 41.89 ± 3.60%, and MICs of 0.39 and 0.013 mg/ml, respectively. In toxicological studies, CSEO proved to be safe for animals. Docking identified bioactive components and explored anti-oxidant and antibacterial properties. Docking proved that bulnesol and champacol caused indicated actions.

Vetiveria zizanioides, known as vetiver grass, is renowned for its ecological significance in soil erosion control and the restoration of lands polluted by heavy metals. Additionally, this plant is extensively harvested for vetiver oil, widely utilized in both medicine and perfumery. The study was designed to investigate the phytochemicals, antilipase, hemoglobin antiglycation, antihyperglycemic, antifungal, and antibacterial properties of V. zizanioides. The GC-MS analysis revealed the presence of various volatile compounds, among which the most predominant ones, which are, 4,6,6-Trimethyl-2-(3-methylbuta-1,3-dienyl) −3-oxatricyclo [5.1.0.0(2,4)] octane, Cycloisolongifolene (8,9-dehydro-), and 9 H-Cycloisolongifolene (8-oxo-). It is noteworthy that this essential oil has shown significant inhibitory activity against α-amylase, α-glucosidase, pancreatic lipase, and glycation, with respective IC50 values of 0.47 ± 0.01, 0.42 ± 0.004, 0.58 ± 0.008, and 0.49 ± 0.005 mg/mL. Additionally, the antimicrobial activity of EoVZ was assessed against a diverse spectrum of Gram+ and Gram- bacteria, as well as fungi, using both disc-diffusion and broth-microdilution techniques. The results showed significant antimicrobial effects against all tested microorganisms, with inhibition zones ranging from 28.33 ± 1.66 mm to 9.0 ± 0.0 mm for bacteria and from 22.5 ± 1.7 mm to 14.0 ± 0.3 mm for fungi. Moreover, minimum inhibitory concentrations (MIC), minimum bactericidal concentrations (MBC), and minimum fungicidal concentrations (MFC) were determined, with values ranging from 0.0625% to 2.0% (v/v) for bacteria and from 2.0% to 8.0% (v/v) for fungi. The MBC/MIC and MFC/MIC ratios indicated bactericidal and fungicidal mechanisms. This study underscores the prominent attributes of EoVZ, particularly its antimicrobial and antidiabetic properties, suggesting its potential as a natural and effective agent ensuring high safety standards for public health. [ABSTRACT FROM AUTHOR]

Opuntia ficus-indica, also known as the prickly pear, is a cactus belonging to the Cactaceae family. For centuries, this remarkable plant has been valued for its medicinal, environmental, and culinary uses. The primary objective of this research is to examine and contrast the chemical composition, functional attributes, and nutritional significance of Opuntia ficus-indica cladodes sourced from three distinct regions in Morocco: Oulad Boubker, Imzouren, and Skoura. According to the results, moisture content differs significantly between the three sites, from 88.21 ± 0.20% to 92.11 ± 0.10%, with an acid pH value. While the ash content remained consistent across all three samples. Carbohydrate content ranging from 55.40 ± 0.08% to 55.90 ± 0.60%, fat content from 2.30 ± 0.21 to 2.62 ± 0.09, protein from 7.54 ± 0.03% to 9.07 ± 0.16%, crude fibers from 20.52 ± 1.87% to 21.00 ± 0.20%, and soluble fibers from 15.08 ± 0.16% to 16.33 ± 1.25%. Additionally, total chlorophyll content varied between 102.64 ± 8.93 and 144.80 ± 3.08 mg.100 g−1 DM. The functional properties showed considerable differences between the three samples: the water holding capacity ranged from 109.58 ± 0.11 to 174.95 ± 0.06 g water.100 g−1 DM, the oil holding capacity from 129.27 ± 0.39 to 146.51 ± 0.39 g oil.100 g−1 DM and the solubility index from 25.75 ± 0.60 to 33.18 ± 0.15 g solids.100 g−1 DM. Mineral analysis revealed significant differences based on location. The concentrations of potassium exhibited a considerable elevation compared to those of magnesium, calcium, sodium, iron, and zinc. Moreover, the existence of diverse organic functional entities, including alcohols, ketones, and acids, was authenticated by Fourier-transform infrared spectroscopy. A differential distribution of the chemical composition of cladodes according to region was confirmed by nutritional, mineral and functional characterization and functional groups of cladodes. [ABSTRACT FROM AUTHOR]