ORIGINAL RESEARCH article
Front. Mol. Biosci.
Sec. Protein Biochemistry for Basic and Applied Sciences
Isolation, Characterization, and Biological Evaluation of Endophytic Fungi from Phragmites australis: Experimental and Computational Insights
Provisionally accepted
- 1National Research Center Egypt, Cairo, Egypt
- 2Zagazig University Faculty of Science, Zagazig, Egypt
- 3Umeå University, Umeå, Sweden
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ract Endophytic fungi are an uncharted source of bioactive metabolites with varied therapeutic characteristics. In this research, an endophytic Aspergillus sp. (HAG1) was collected from Phragmites australis and identified using morphological and molecular methods. The large-scale fermentation, chromatographic purification, and spectroscopic approaches (FT-IR, UV-Vis, ¹HNMR, and ESI-MS) resulted in the identification of three metabolites: vaccenic acid (C1), pipericine (C2), and guaiacylglycerol (C3). Of these, C3 is reported here for the first time as an endophyte-derived metabolite from P. australis. All the metabolites exhibited significant antioxidant, antibacterial, antibiofilm, and anti-inflammatory activity, including the activities of C3 being the most effective in DPPH and ABTS scavenging, COX-1/COX-2 inhibition, and suppression of biofilm for bacteria, although C3 was inactive against acetylcholinesterase activity. Molecular docking and molecular dynamics (MD) simulations underscored a favorable binding with a high binding conformation stability of C3 for antioxidant (1DGF), anti-inflammatory (3NLO), and antibiofilm (5TZ1) targets. In addition, density function theory (DFT) calculations delivered insights regarding electronic structure explaining observed reactivity and hydrogen-bonding ability. Moreover, ADMET predictions indicated that C3 has favorable solubility, metabolic stability, and low toxicity when compared to C1 and C2.
Keywords: endophytic fungi, secondary metabolites, Biological activities, ADMET analysis, molecular docking, MD, DFT studies
Received: 26 Sep 2025; Accepted: 19 Nov 2025.
Copyright: © 2025 Eskander, El Awady, Ali, Fahim, A. Hamed and Sitohy. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Basel Sitohy, basel.sitohy@umu.se
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