Antioxidant, antibacterial, and molecular docking of methyl ferulate and oleic acid produced by Aspergillus pseudodeflectus AUMC 15761 utilizing wheat bran

• Published in: Scientific reports 2024-02, Vol.14 (1), p.3183-3183, Article 3183
• Main Authors: Ramadan, Ahmed Mohamed Ahmed Ali, Zidan, Sabry Ahmed Hussein, Shehata, Reda Mohamed, EL-Sheikh, Hussein Hosny, Ameen, Fuad, Stephenson, Steven L., Al-Bedak, Osama Abdel-Hafeez Mohamed
• Format: Article
• Language: English
• Subjects: 631/326; 631/61; Acids; Anti-Bacterial Agents; Antioxidants; Antioxidants - chemistry; Aspergillus; Caffeic Acids; Chromatography; Column chromatography; Dietary Fiber; Fermentation; Gas chromatography; Humanities and Social Sciences; Malaria; Mass spectrometry; Mass spectroscopy; Metabolites; Minimum inhibitory concentration; Molecular Docking Simulation; Molecular modelling; multidisciplinary; Oleic acid; Oleic Acid - pharmacology; Science; Science (multidisciplinary); Secondary metabolites; Sodium nitrate; Solid state fermentation; Staphylococcus aureus; Tropical diseases; Vector-borne diseases; Wheat bran
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-024-52045-z

Secondary metabolites (SMs) are the primary source of therapeutics and lead chemicals in medicine. They have been especially important in the creation of effective cures for conditions such as cancer, malaria, bacterial and fungal infections, neurological and cardiovascular problems, and autoimmune illnesses. In the present study, Aspergillus pseudodeflectus AUMC 15761 was demonstrated to use wheat bran in solid state fermentation (SSF) at optimum conditions (pH 7.0 at 30 °C after 10 days of incubation and using sodium nitrate as a nitrogen source) to produce methyl ferulate and oleic acid with significant antioxidant and antibacterial properties. Gas chromatography-mass spectrometry (GC–MS) analysis of the crude methanol extract revealed eleven peaks that indicated the most common chemical components. Purification of methyl ferulate and oleic acid was carried out by column chromatography, and both compounds were identified by in-depth spectroscopic analysis, including 1D and 2D NMR and HR-ESI–MS. DPPH activity increased as the sample concentration increased. IC 50 values of both compounds obtained were 73.213 ± 11.20 and 104.178 ± 9.53 µM, respectively. Also, the MIC value for methyl ferulate against Bacillus subtilis and Staphylococcus aureus was 0.31 mg/mL, while the corresponding MIC values for oleic acid were 1.25 mg/mL and 0.62 mg/mL for both bacterial strains, respectively. Molecular modeling calculations were carried out to reveal the binding mode of methyl ferulate and oleic acid within the binding site of the crucial proteins of Staphylococcus aureus . The docking results were found to be well correlated with the experimental data.