Novel metabolites of Xylaria thienhirunae SWUF17-44.1 with biological activities and molecular docking analysis

Thongsuwan, P, Nahar, L ORCID: 0000-0002-1157-2405, Sarker, S ORCID: 0000-0003-4038-0514, Kongmaung, P, Choowongkomon, K, Phosri, C and Swannasai, N (2026) Novel metabolites of Xylaria thienhirunae SWUF17-44.1 with biological activities and molecular docking analysis. Journal of Fungi, 12 (2). ISSN 2309-608X

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Abstract

The extract of Xylaria thienhirunae SWUF17-44.1 displayed broad-spectrum antimicrobial activity, with higher potency against Gram-positive bacteria than Gram-negative strains. Minimum inhibitory concentration (MIC) values were as low as 0.63 µg/µL for Staphylococcus aureus and 1.25 µg/µL for Bacillus subtilis, whereas higher values were observed for Escherichia coli and Pseudomonas aeruginosa. The extract also inhibited fungal growth, with MICs of 6.25 μg/μL against Candida albicans and C. tropicalis. Strong antioxidant activity was observed (DPPH IC50 = 0.706 ± 0.022 μg/μL; ABTS IC50 = 0.251 ± 0.019 μg/μL), correlated with high phenolic content. Moderate anti-inflammatory activity was confirmed via nitric oxide inhibition. LC-MS profiling indicated diverse metabolites, including phenolic derivatives, aminoglycoside-like compounds, and annotated bioactive molecules. Chromatographic isolation yielded four compounds: 4-(2,3-dihydroxypropoxy)benzoic acid, 4-prenyloxybenzoic acid, and two novel metabolites, xylerithienol and xylerithiether. In silico docking predicted strong interactions of the novel compounds with bacterial targets such as muramyl ligases, DNA gyrase B, and β-ketoacyl-ACP synthase III. Notably, xylerithiether outperformed norfloxacin against DNA gyrase B and fluconazole against sterol 14-α-demethylase. In vitro antibacterial activity was assessed for the purified compounds; all were active, predominantly against Gram-positive bacteria. These finding position X. thienhirunae SWUF17-44.1 as a promising source of bioactive metabolites and potential scaffolds for antimicrobial drug discovery.

Item Type:	Article
Uncontrolled Keywords:	3107 Microbiology; 31 Biological Sciences; Emerging Infectious Diseases; Infectious Diseases; Antimicrobial Resistance; 5.1 Pharmaceuticals; 2.2 Factors relating to the physical environment; Infection; 3107 Microbiology
Subjects:	Q Science > QK Botany R Medicine > RM Therapeutics. Pharmacology R Medicine > RS Pharmacy and materia medica
Divisions:	Pharmacy and Biomolecular Sciences
Publisher:	MDPI AG
Date of acceptance:	14 January 2026
Date of first compliant Open Access:	23 February 2026
Date Deposited:	23 Feb 2026 09:48
Last Modified:	23 Feb 2026 09:48
DOI or ID number:	10.3390/jof12020093
URI:	https://researchonline.ljmu.ac.uk/id/eprint/28124

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