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Bioprospecting potential, metabolic profiling, and molecular docking studies of metabolites from endophytic fungi associated with Teucrium stocksianum

Sajid Iqbal,Faisal Ahmad,Abdul Haleem,Bushra Rehman,Salma M. Aljahdali,Sajjad Ahmad,M. Jadoon,Qurban Ali,Talmeez U. R. Rehman,Sajjad Ahmed Khan,Safia Ahmed

Published 2025 in Journal of Biomolecular Structure and Dynamics

ABSTRACT

Abstract Endophytic fungi associated with Tecurium stocksianum signify under-explored repository of promising biologically active metabolites. The aim of this current research was to identify endophytic fungi with antimicrobial properties that are linked to T. stocksianum. Natural compounds found in plants have demonstrated significant potential, but often, the levels of these bioactive substances in plant tissues are insufficient. To tackle this challenge, the study sought to uncover and utilize endophytes. Following cultivation, crude ethyl acetate extracts of the endophytes were screened for antimicrobial, antioxidant, cytotoxic activities and subjected to high resolution LCMS characterization. Among nine of the isolated endophytic fungi, two isolates HS11 and HS12 expressed significant biological activities. Metabolic profiling of the partially purified ethyl acetate extract of the isolate HS12 Fusarium oxysporium led to the detection of potent bioactive molecules, i.e. (5ξ)-11,12-Dihydroxyabieta-8(14),9(11),12-trien-20-oic acid, 2,2′-Methylenebis(4-methyl-6-tert-butyl phenol, L-Phenylalanine and 7-Methoxycoumarin-4-acetic acid. These metabolites have been investigated via molecular docking strategy against a conserved antibiotic resistance protein target of ESKAPE pathogens. Molecular dynamics simulation has further validated these complexes and has been inferred that 2 complex systems are more stable than the (5ξ)-11,12-Dihydroxyabieta-8(14),9(11),12-trien-20-oic acid complex system in a 100 ns time scale. Results inferred high binding affinities of the compounds against the target molecule. Thus, our study demonstrates promising bio-prospecting potential of endophytic fungi associated with T. stocksianum and advocates up-scaling for compound isolation studies; in particular; from candidate HS12 F. oxysporium.

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