Phytochemical Investigation of <i>Cordia africana</i> Lam. Stem Bark: Molecular Simulation Approach

Background: The current work planned to evaluate Cordia africana Lam. stem bark, a traditionally used herb in curing of different ailments in Africa such as gastritis and wound infections, based on phytochemical and antibacterial studies of two pathogenic microorganisms: methicillin-resistant Staphylococcus aureus (MRSA) and Helicobacter pylori. Methods: High performance liquid chromatography (HPLC) profiling was used for qualitative and quantitative investigation of the ethanol extract. The minimum inhibitory concentration (MIC) of the ethanolic extract and isolated compounds was estimated using the broth microdilution method and evidenced by molecular dynamics simulations. Results: Four compounds were isolated and identified for the first time: α-amyrin, β-sitosterol, rosmarinic acid (RA) and methyl rosmarinate (MR). HPLC analysis illustrated that MR was the dominant phenolic acid. MR showed the best bacterial inhibitory activity against MRSA and H. pylori with MIC 7.81 ± 1.7 μg/mL and 31.25 ± 0.6, respectively, when compared to clarithromycin and vancomycin, respectively. Conclusion: The antibacterial activity of the stem bark of Cordia africana Lam. was evidenced against MRSA and H. pylori. Computational modeling of the studied enzyme-ligands systems reveals that RA and MR can potentially inhibit both MRSA peptidoglycan transpeptidases and H. pylori urease, thereby creating a pathway via the use of a double target approach in antibacterial treatment

Botanical and genetic characteristics of Farsetia aegyptia Turra growing in Egypt

Farsetia aegyptia Turra is a perennial woody desert shrub native to Egypt. It is used by native Bedouins as an anti-diabetic and antispasmodic. Study of the botanical features was carried out for the root, young and old stems, leaf, fruit and seed of the plant. F. aegyptia Turra was characterized by the presence of myrosin cells and non-glandular branched unicellular two-armed hairs in the stem, leaves and fruit, while the root showed sclereids with a wide or narrow lumen and lignified pitted walls. Furthermore, the DNA of the plant was extracted from leaf samples and analysed using ten random decamer primers. A total of 58 random amplified polymorphic DNA (RAPD) markers were identified. Both the botanical study and the DNA fingerprint helped in the identification of the plant

<i>In vitro</i> evaluation of cytotoxic activity of the ethanol extract and isolated compounds from the corms of <i>Liatris spicata</i> (L.) willd on HepG2

<p>Investigation of the ethanol extract of the corms of <i>Liatris spicata</i> (L.) willd led to the isolation of two sterols: stigmasterol and its 3-<i>O</i>-glucoside, a triterpene: obtusifoliyl acetate, two benzofurans: euparin and 6-hydroxy-3-methoxytremetone, three phenolic acids: protocatechuic, vanillic and ferulic acid and a sesquiterpene lactone igalan. The structures of the isolated compounds were established on the basis of physicochemical properties and spectral analysis (IR, EI/MS, ¹H NMR and ¹³C NMR). The ethanol extract and its isolated compounds evidenced cytotoxic activities against human liver cancer cell line (HepG2), where igalan showed the highest potency (3.83 ± 0.043) μg/mL, its effect was comparable to that of the standard drug doxorubicin® (3.73 ± 0.036) μg/mL.</p

A new acylated flavonol from the aerial parts of <i>Asteriscus maritimus</i> (L.) Less (Asteraceae)

<p>Phytochemical investigation of the flowering aerial parts of <i>Asteriscus maritimus</i> (L.) Less (Asteraceae) led to the isolation of a new compound: patuletin 7-<i>O</i>-<i>β</i>-D-[(2″′S) 6″(3″′-hydroxy-2″′-methyl-propanoyl)] glucopyranoside, together with five known metabolites; <i>β</i>-sitosterol <b>2</b>, chlorogenic acid <b>3</b>, <i>P</i>-hydroxy -methylbenzoate <b>4</b>, luteolin <b>5</b> and protocatechuic acid <b>6</b>. The structures of the isolated compounds were determined by comprehensive analyses of its 1D and 2D NMR, HRMS and compared with previously known analogues. The ethanolic extract of the flowering aerial parts of <i>A. maritimus</i> was found to be safe (LD₅₀ = 4.6 mg/kg) and possess significant antioxidant and anti-inflammatory activities and this was in accordance with its high phenolic content (107.36 ± 0.051 mg GAE/g extract).</p> <p>Patuletin 7-O- β-D-[(2ˋˋˋS) 6ˋˋ(3ˋˋˋ-hydroxy-2ˋˋˋ-methyl-propanoyl)]glucopyranosideAsterisc</p

Identification of Antibacterial Metabolites from Endophytic Fungus Aspergillus fumigatus, Isolated from Albizia lucidior Leaves (Fabaceae), Utilizing Metabolomic and Molecular Docking Techniques

The rapid spread of bacterial infection caused by Staphylococcus aureus has become a problem to public health despite the presence of past trials devoted to controlling the infection. Thus, the current study aimed to explore the chemical composition of the extract of endophytic fungus Aspergillus fumigatus, isolated from Albizia lucidior leaves, and investigate the antimicrobial activity of isolated metabolites and their probable mode of actions. The chemical investigation of the fungal extract via UPLC/MS/MS led to the identification of at least forty-two metabolites, as well as the isolation and complete characterization of eight reported metabolites. The antibacterial activities of isolated metabolites were assessed against S. aureus using agar disc diffusion and microplate dilution methods. Compounds ergosterol, helvolic acid and monomethyl sulochrin-4-sulphate showed minimal inhibitory concentration (MIC) values of 15.63, 1.95 and 3.90 &micro;g/mL, respectively, compared to ciprofloxacin. We also report the inhibitory activity of the fungal extract on DNA gyrase and topoisomerase IV, which led us to perform molecular docking using the three most active compounds isolated from the extract against both enzymes. These active compounds had the required structural features for S. aureus DNA gyrase and topoisomerase IV inhibition, evidenced via molecular docking

Anticholinesterase Activity of Budmunchiamine Alkaloids Revealed by Comparative Chemical Profiling of Two <i>Albizia</i> spp., Molecular Docking and Dynamic Studies

Alzheimer’s disease remains a global health challenge and an unmet need requiring innovative approaches to discover new drugs. The current study aimed to investigate the inhibitory activity of Albizia lucidior and Albizia procera leaves against acetylcholinesterase enzyme in vitro and explore their chemical compositions. Metabolic profiling of the bioactive plant, A. lucidior, via UHPLC/MS/MS-based Molecular Networking highlighted the richness of its ethanolic extract with budmunchiamine alkaloids, fourteen budmunchiamine alkaloids as well as four new putative ones were tentatively identified for the first time in A. lucidior. Pursuing these alkaloids in the fractions of A. lucidior extract via molecular networking revealed that alkaloids were mainly concentrated in the ethyl acetate fraction. In agreement, the alkaloid-rich fraction showed the most promising anticholinesterase activity (IC50 5.26 µg/mL) versus the ethanolic extract and ethyl acetate fraction of A. lucidior (IC50 24.89 and 6.90 µg/mL, respectively), compared to donepezil (IC50 3.90 µg/mL). Furthermore, deep in silico studies of tentatively identified alkaloids of A. lucidior were performed. Notably, normethyl budmunchiamine K revealed superior stability and receptor binding affinity compared to the two used references: donepezil and the co-crystallized inhibitor (MF2 700). This was concluded based on molecular docking, molecular dynamics simulations and molecular mechanics generalized born/solvent accessibility (MM–GBSA) calculations