Fucosterol for COVID-19

The composition of the lipophilic components of Centaurea scabiosa L. has been studied. The raw material was subjected to extraction with hexane and methyl tert-butyl ether (MTBE) using both exhaustive and sequential schemes for a detailed characterization. The resulting extracts were fractionated into acidic and neutral components via treatment with alkali solutions. The acidic compounds were converted into methyl esters for subsequent gas chromatography–mass spectrometry (GC-MS) analysis, while the neutral unsaponifiable fractions were separated into groups of different polarities using column chromatography on silica gel. This approach enabled the identification of a complex profile of lipophilic substances. In the acidic fractions, aliphatic acids with chain lengths from C10 to C32, including unsaturated variants, were characterized. The neutral fractions revealed over compounds, encompassing n-alkanes, substantial levels of the unsaturated branched hydrocarbon squalene, and a diverse array of oxygenated terpenoids. The latter were mainly represented by highly active triterpene alcohols and ketones belonging to the ursane, oleanane, lupane, and cycloartane types. The sterol composition was dominated by β-sitosterol and accompanied by cholesterol, campesterol, stigmasterol, stigmast-7-en-3-β-ol, fucosterol, and stigmastan-3-β-ol. Bioactivity screening demonstrated that several of the obtained lipophilic extracts, particularly those of lower polarity, exhibited high inhibitory activity against the main protease of SARS-CoV-2, underscoring the potential of C. scabiosa as a valuable source of anti-coronavirus agents.

AbstractA global hazard to public health has been generated by the coronavirus infection 2019 (COVID-19), which is spreading quickly. Pomegranate is a strong source of antioxidants and has demonstrated a number of pharmacological characteristics. This work was aimed to analyze the phytochemicals present in ethanolic pomegranate seed extract (PSE) and their in vitro antioxidant potential and further in-silico evaluation for antiviral potential against crystal structure of two nucleocapsid proteins i.e., N-terminal RNA binding domain (NRBD) and C-terminal Domain (CTD) of SARS-CoV-2. The bioactive components from ethanolic extract of PSE were assessed by gas chromatography-mass spectroscopy (GC–MS). Free radical scavenging activity of PSE was determined using DPPH dye. Molecular docking was executed through the Glide module of Maestro software. Lipinski’s 5 rule was applied for drug-likeness characteristics using cheminformatics Molinspiration software while OSIRIS Data Warrior V5.5.0 was used to predict possible toxicological characteristics of components. Thirty-two phytocomponents was detected in PSE by GC–MS technique. Free radical scavenging assay revealed the high antioxidant capacity of PSE. Docking analysis showed that twenty phytocomponents from PSE exhibited good binding affinity (Docking score ≥ − 1.0 kcal/mol) towards NRBD and CTD nucleocapsid protein. This result increases the possibility that the top 20 hits could prevent the spread of SARS-CoV-2 by concentrating on both nucleocapsid proteins. Moreover, molecular dynamics (MD) simulation using GROMACS was used to check their binding efficacy and internal dynamics of top complexes with the lowest docking scores. The metrics root mean square deviation (RMSD), root mean square fluctuation (RMSF), intermolecular hydrogen bonding (H-bonds) and radius of gyration (Rg) revealed that the lead phytochemicals form an energetically stable complex with the target protein. Majority of the phytoconstituents exhibited drug-likeness with non-tumorigenic properties. Thus, the PSE phytoconstituents could be useful source of drug or nutraceutical development in SARS-CoV-2 pathogenesis.