Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent for the COVID-19 pandemic, which generated more than 1.82 million deaths in 2020 alone, in addition to 83.8 million infections. Currently, there is no antiviral medication to treat COVID-19. In the search for drug leads, marine-derived metabolites are reported here as prospective SARS-CoV-2 inhibitors. Two hundred and twenty-seven terpene natural products isolated from the biodiverse Red-Sea ecosystem were screened for inhibitor activity against the SARS-CoV-2 main protease (Mpro) using molecular docking and molecular dynamics (MD) simulations combined with molecular mechanics/generalized Born surface area binding energy calculations. On the basis of in silico analyses, six terpenes demonstrated high potency as Mpro inhibitors with ΔGbinding ≤ −40.0 kcal/mol. The stability and binding affinity of the most potent metabolite, erylosides B, were compared to the human immunodeficiency virus protease inhibitor, lopinavir. Erylosides B showed greater binding affinity towards SARS-CoV-2 Mpro than lopinavir over 100 ns with ΔGbinding values of −51.9 vs. −33.6 kcal/mol, respectively. Protein–protein interactions indicate that erylosides B biochemical signaling shares gene components that mediate severe acute respiratory syndrome diseases, including the cytokine- and immune-signaling components BCL2L1, IL2, and PRKC. Pathway enrichment analysis and Boolean network modeling were performed towards a deep dissection and mining of the erylosides B target–function interactions. The current study identifies erylosides B as a promising anti-COVID-19 drug lead that warrants further in vitro and in vivo testing.
Chemical investigation of the soft coral Lobophytum lobophytum collected from the Red Sea led to the isolation of a new compound gorgostan-5,25-dien-3β-ol (1), and two known compounds gorgosterol (2), and alismol (3). Structures were elucidated by employing extensive NMR and HR-ESI-MS experiments.
The present study evaluated the origin and distribution of sixteen polycyclic aromatic hydrocarbons (PAHs) included by the United States Environmental Protection Agency (US EPA) within the priority pollutants were considered in the surface sediment as well as eleven fish species of Suez Gulf, Egypt. Sediment samples were collected at 0.5 and 10 meter depth from ten stations in addition to eleven fish species (Liza subviridis, Parupeneus forsskali, Upeneus japonicus, Lethrinus nebulosus, Stephanolepis diaspros, Epinephelus areolatu, Sphyraena chrysotaenia, Pomadasys stridens, Trachurus indicus, Saurida undosquamis, Engyprospon sp.). The concentrations of PAHs were measured by gas chromatography (GC) equipped with FID detector.The total concentration ∑16 PAHs ranged from1667.02 to 2671.27ng/g with the highest levels recorded at stations IV, VII and X (Ras Gharib, Aion Mousa and Abu Zanima). While the total concentration ∑16 PAHs in collected fish species ranged from 621 to 4207 ng/g wet weight with the highest ∑16 PAHs found in species Saurida undosquamis, while the lowest found in the species Stephanolepis diaspros. The high molecular weight PAHs (HPAHs) were predominant if compared with the low molecular weight PAHs (LPAHs). With LPAHs/HPAHs values less than one for all studied species indicating anthropogenic origin of PAHs in fish. Furthermore, the study of the PAHs diagnostic ratios suggests the predominance of pyrolytic origin for the studied PAHs.
Nephthea are soft coral species rich in sesquiterpenoids and steroids. An organic extract of Nephthea sp. resulted in the isolation of a new steroid (1), as well as several previously reported metabolites (2-9). Structures were elucidated by employing NMR and HR-EI-MS analyses. The total extract, fractions and purified compounds exhibited differential cytotoxicity against the breast cancer MCF-7 cell line.
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