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Bioassay-guided fractionation approach led to identification of two novel compounds; (4-(hydroxymethyl)-3-methoxy-1H-pyrazol (1) and mycalene (2), alongside with four known metabolites; octadecane (3), hexatriacontane (4), 1-heneicosanol (5) and heptatriacontanoic acid (6) from the Red Sea marine sponge Hemimycale sp. The ethyl acetate fraction showed a noticeable cytotoxic activity against the lung cancer cell line (A549) with IC50 value of 75.54 µg/ mL. Structural elucidation was achieved using a combination of 1D and 2D nuclear magnetic resonance (NMR) spectroscopy and high-resolution electrospray ionization-mass spectrometry (HR-ESI-MS). To elucidate the potential mechanism of action behind the cytotoxic effects against lung cancer, a multi-faceted approach combining in silico network pharmacology, experimental validation, and molecular docking studies were employed. Both compounds, designated as 1 and 2, demonstrated significant binding affinities to predicted target proteins, with docking scores of -4.789 and − 4.421 kcal/mol, respectively. These results lay the groundwork for further investigation into the therapeutic potential of these novel compounds from Hemimycale sp. as promising candidates for lung cancer treatment. [ABSTRACT FROM AUTHOR]

The methanolic extract of the marine sponge Hemimycale sp. yielded two new compounds; 1-(2'-methyl heptadecyl) phenol (1) and a new pyrazole derivative; 4-(hydroxymethyl)-1H-pyrazol-3-ol (2), together with previously isolated (2′R)-2′-hydroxy-N-((2S,3S,4R)-1,3,4-trihydroxy-16-methylpentadecan-2-yl)docosanamide (3), cholesterol (4), 5, 8-epi-dioxycholest-6-en-3-ol (5) and 3-acetylsesterstatin 3 (6), which were firstly reported from family Hymedesmiidae. Their structure elucidation was based on extensive nuclear magnetic resonance spectroscopy and high resolution-electrospray ionization-mass spectrometry. The isolated compounds were evaluated for their anti-leishmanial and cytotoxic activities. Compound 5 showed remarkable anti-leishmanial activity with IC50 value of 15.8 ± 0.92 µg/mL comparable with the standard miltefosine (IC50 = 3.2 ± 0.07 µg/mL), while compound 3 exhibited noteworthy cytotoxicity against A594 cell line with IC50 value of 29.6 ± 1.68 µg/mL compared to etoposide (IC50 = 10.9 ± 1.30 µg/mL). [ABSTRACT FROM AUTHOR]

Background: Coronary artery calcium score (CACS) and carotid intima-media thickness (CIMT) are important markers for early detection of coronary atherosclerosis. The study aimed to investigate the relationship between the CIMT and the CACS as markers for atherosclerotic coronary artery disease (CAD). Methods: This single-center prospective study enrolled 41 cases with suspected CAD. The cases underwent carotid artery US and CA noncontrast CT (NCCT). A radiologist with eight years of experience in vascular US imaging performed the carotid artery US, while two radiologists with ten years of experience in cardiac imaging analyzed the coronary artery CT images and assigned a CAC-DRS category for each case. We used the Pearson correlation test to calculate the correlation between CIMT and CACS. The receiver operating characteristics (ROC) curve was used to estimate the best cutoff value of CIMT in predicting CA heavy calcification. Results: The study included 41 cases of suspected CAD, of which 12-showed heavy, and 29 showed non-heavy CA calcification. The mean CACS was 163, and the highest CIMT was 0.785 mm among the included patients. There was a significant positive correlation between the CACS and the highest CIMT (r 0.606 and P <0.001). A CIMT > 0.8 mm was the best cutoff for predicting heavy calcification, with a sensitivity of 91.7%, a specificity of 65.5%, and an accuracy of 73.2% based on ROC curve analysis. Conclusions: CIMT and CACS can be considered non-invasive predictive measures for CA atherosclerosis and subsequent CAD. Moreover, these markers might help cardiologists in clinical management. [ABSTRACT FROM AUTHOR]

Depression is a common mental disturbance that can be categorized as mild, moderate or severe. Mesemberine alkaloids, the main recognized phytoconstituents of some plants belonging to family Mesembryanthemaceae, are well-known as serotonin reuptake inhibitors. Therefore, the objective of this study is to evaluate the antidepressant activity of the alkaloidal fraction of Mesembryanthemum cordifolium L.f. (Aptenia cordifolia) roots, family Mesembryanthemaceae using forced swimming test, assisted by metabolomic analysis and in silico ligand-based and structure-based screening. Results showed that the alkaloidal fraction displayed an antidepressant activity superior to imipramine hydrochloride, a standard antidepressant agent. Nine alkaloids were annotated from the metabolomic analysis. Interestingly, among the dereplicated constituents, mesembrane (5) displayed strong binding affinity to SERT protein, which is slightly higher than the antidepressant drug venlafaxine. In conclusion, the alkaloidal fraction of the M. cordifolium (A. cordifolia) root exhibits an antidepressant activity which can be attributed in part to mesembrane (5). [ABSTRACT FROM AUTHOR]