Bioactive Compound from Nypa fruticans Endophytic Fungi: Isolation, Identification, Biological Screening, and In Silico Studies
DOI:
https://doi.org/10.11113/mjfas.v22n5.5838Keywords:
Nypa fruticans, endophytic fungi, Antibacterial, Antioxidant, molecular dockingAbstract
Nypa fruticans is one of the unique and dominant mangrove species of tropical coastal areas that is traditionally used for the treatment of many different illnesses. The objective of this study was to isolate and identify bioactive secondary metabolite from endophytic fungi from trunk of Nypa fruticans. The investigation included the isolation and morphological identification of endophytic fungi, followed by ethyl acetate extraction. The crude extracts were screened for antibacterial activity by disc diffusion method and antioxidant potential by DPPH assay. Purification of the highly active Diaporthe sp. (Nb3) extract by column chromatography yielded a pure crystalline compound, which was elucidated by 1D/2D NMR and mass spectrometry as 5-hydroxy-4-(hydroxymethyl)-2H-pyran-2-one (compound 1). Compound 1 showed a significant antioxidant scavenging activity under our assay conditions (IC50 = 70 μg/mL) and moderate antibacterial activity against Escherichia coli (MIC 125 μg/mL), Salmonella typhi (MIC 125 μg/mL), Staphylococcus aureus (MIC 250 μg/mL) and Bacillus subtilis (MIC 250 μg/mL). To rationalize these biological networks, comprehensive in silico screens were performed. PASS Online profiling predicted high probabilities (Pa>0.800) for NADPH peroxidase and glucan endo-1,6-beta-glucosidase inhibition with an excellent ADMET profile characterized by high gastrointestinal absorption and zero Lipinski violations. Molecular docking analysis also showed spontaneous binding configurations (ΔG≤-5.0 kcal/mol) on 12 targeted receptors. These dual mechanisms were stabilized by strong binding affinity toward the antibacterial target tyrosyl-tRNA synthetase (PDB ID: 1JIJ, ΔG=−6.2 kcal/mol) and key cytoprotective regulators such as lipoxygenase (PDB ID: 1DGH, ΔG=−6.0 kcal/mol). The computational alignment ultimately confirms the isolated compound as a potent therapeutic lead candidate.
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