Alzheimer’s disease poses a global health concern with unmet demand requiring creative approaches to discover new medications. In this study, we investigated the chemical composition and the anticholinesterase activity of Aspergillus niveus Fv-er401 isolated from Foeniculum vulgare (Apiaceae) roots. Fifty-eight metabolites were identified using UHPLC-MS/MS analysis of the crude extract. The fungal extract showed acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitory effects with IC50 53.44 ± 1.57 and 48.46 ± 0.41 µg/mL, respectively. Two known metabolites were isolated, terrequinone A and citrinin, showing moderate AChE and BuChE inhibitory activity using the Ellman’s method (IC50 = 11.10 ± 0.38 µg/mL and 5.06 ± 0.15 µg/mL, respectively for AChE, and IC50 15.63 ± 1.27 µg/mL and 8.02 ± 0.08 µg/mL, respectively for BuChE). As evidenced by molecular docking, the isolated compounds and other structurally related metabolites identified by molecular networking had the required structural features for AChE and BuChE inhibition. Where varioxiranol G (−9.76 and −10.36 kcal/mol), penicitrinol B (−9.50 and −8.02 kcal/mol), dicitrinol A (−8.53 and −7.98 kcal/mol) and asterriquinone CT5 (−8.02 and −8.25 kcal/mol) showed better binding scores as AChE and BuChE inhibitors than the co-crystallized inhibitor (between −7.89 and 7.82 kcal/mol) making them promising candidates for the development of new drugs to treat Alzheimer’s.

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The purpose of this study is to shed light on the phenolics content and the presence of different classes of constituents in the flowers, leaves, and stems of Sambucus nigra L. cultivated in Egypt along with screening out their cytotoxic activity. Colorimetric investigation revealed that all tested samples were rich in phenolics. HPLC qualitative analysis revealed the presence of different phenolics including chlorogenic acid and rutin that were isolated and identified using 1 H and 13 C NMR. The ethanolic extracts of the three organs, together with the two isolated phenolics, were tested for their cytotoxic activity against hepatocellular carcinoma, human lung adenocarcinoma, and human colon carcinoma. All tested samples were able to reduce the viability of the tested cell lines in a dose-response manner comparable to staurosporine as a reference drug. Molecular docking studies were performed for chlorogenic acid and rutin. Their ability to interact with the key amino acids in B-cell lymphoma 2 (Bcl-2) protein binding site rationalizes their pronouncing activity as proven by its docking pattern and docking score. The cytotoxic activity of the flowers, leaves, and stems of Sambucus nigra L. has been attributed to the synergetic effects of phenolic compounds, which affords the basis for investigations as promising candidates for discovering new anticancer drugs.

Botanical studyMicroscopical examinations were performed on preserved samples of the leaf, stem, and root in 70 % alcohol containing 5% glycerin. Cross-sections and powdered air-dried samples (No.36 were photographed using microscope with Sony Digital camera (Leica microsystems, Germany).