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In the present study, a new secoiridoid glycoside lisianthoside II 1, along with seven known compounds 2–8, were isolated from Centaurium spicatum L. In-silico molecular docking and molecular dynamic simulation against SARS-CoV-2 Main protease (Mpro) and RNA-dependent RNA polymerase (RdRp) were conducted. The affinity docking scores revealed that 8 is the best bound ligand to Mpro active site with binding energy of −14.9877 kcal/mol (RSMD = 1.16 Å), while 6 was the highest against RdRp (−16.9572 kcal/mol, RMSD = 1.01 Å). Moreover, the molecular dynamic simulation revealed that 8 with a (ΔG) of −7.9 kcal/mol (RMSD value of 2.6 Å) and 6 (RMSD value of 1.6 Å) and binding free energy (ΔG) of −7.1 kcal/mol achieved the highest stability over 50 ns of MDS inside the Mpro and RdRp enzyme's active site, respectively. Hence, the isolated compounds could be a good lead for development of new leads targeting COVID-19. [ABSTRACT FROM AUTHOR]

One of the promising therapeutic strategies for corona virus 2019 (COVID-19) is tolook for enzyme inhibitors. COVID-19 virus main protease (Mpro) plays a vital role in mediating viral transcription and replication, introducing it as an attractive antiviral agent target. LC–ESI–HDMS based metabolic profiling of Citrus nobilis Lour. ×Citrus deliciosa Ten. (Rutaceae) annotated 21 compounds belonging to diverse classes. Molecular docking studies were carried out to ascertain the inhibitory action of studied dereplicated compounds through the interactions within the active site of SARS-CoV-2 (Mpro). Among which, quercetin-7-O-glucoside-3-O-rutinoside (21) possessed the best binding affinity (–9.47 kcal/mol), followed by luteoline-7-rutinoside (18), quercetin-3-O-rutinoside (19) and apigenin-8-C-glucoside (15) showed less binding affinities ranging at −8.27, −7.97 and −6.94 kcal/mol respectively. [ABSTRACT FROM AUTHOR]

In this work, three fungal endophytes identified as Aspergillus terreus (AFL, AFSt and AFR), were studied for their antioxidant potential. LC-MS-based metabolomics, followed by multivariate statistical analysis were then applied to comprehensively profile their extracts. The three fungal endophytes revealed interesting antioxidant potential, in particular, the strain isolated from the Artemisia annua leaves (AFL), which was rich in different types of phenolic metabolites. Additionally, all fungal-derived ethyl acetate extracts showed potent inhibition against the prooxidant xanthine oxidase. Multivariate analysis (PCA and PLS-DA) demonstrated a unique chemical fingerprint for each strain, where phenolics, coumarins, and polyketides were the discriminative metabolites of the three fungal strains. The present findings highlighted the power of metabolomics in the chemotaxonomical classification of closely related strains. It also asserted the role of fungal endophytes in the management of oxidative stress, particularly when they are utilized in the production of fermented food products. [ABSTRACT FROM AUTHOR]

The phytochemical profiles of leaves and pollen grains' extracts of S. causiarum, S. palmetto and S. yapa were investigated and characterised by LC-HR-MS-based metabolomic analysis. Further, biomarker metabolites were determined using multivariate and clustering analysis. S. causiarum leaves extract along with both S. palmetto and S. yapa pollen grains extracts showed interesting in vitro cytotoxic activity using MTT assay against PC-3 cell lines. While, both S. yapa leaves and pollen grains-derived extracts and S. causiarum pollen grains-derived extracts were active against A-172 cell line. OPLS-DA models was generated, to putatively determine the most active cytotoxic metabolites, these models suggested that alkaloids, flavonoids and phenolic acids are the most important metabolites in the active extracts. In silico analysis (neural-networking-based activity prediction and docking studies) of these top-scoring metabolites further supported OPLS-DA models predictability. This study could be considered as primary step in the in-depth exploration of bioactive natural products from Sabal. [ABSTRACT FROM AUTHOR]

The essential oils (EOs) from nine species ( Artemisia campestris , A. herba-alba , Juniperus foetidissima , Laurus nobilis , Mentha pulegium , M. spicata , Rosmarinus officinalis , Salvia officinalis , and Thymus vulgaris ) of the Algerian flora have been hydrodistilled, analysed, and tested for their antioxidant and antiproliferative properties. A. campestris EO showed a higher content of terpene hydrocarbons; A. herba-alba EO was mainly rich in their oxygenated derivatives. Sesquiterpenes were the most abundant compounds in J. foetidissima EO, while oxygenated monoterpenes and phenylpropanoids prevailed in L. nobilis EO. The other EOs were rich in oxygenated monoterpenes, with quality-quantitative differences. T. vulgaris and L. nobilis performed better in all the antioxidant assays, respectively with IC50 values ranging from 0.0002 and 0.0012 mg/mL in the CUPRAC assay to 2.83 and 3.50 mg/mL in the FRAP assay. T. vulgaris was also the only EO exhibiting an antiproliferative activity towards the human breast (MCF-7) and lung (A549) cancer cell lines.