Bioactive Compounds of Aspergillus niger: A GC-MS and in Silico Investigation

Background Aspergillus niger, a ubiquitous fungus, is well known for producing diverse secondary metabolites with potential applications in medicine, agriculture, and industry. These metabolites often play crucial roles in microbial interactions and hold promise for therapeutic development. Aim The study aimed to isolate, characterize, and identify secondary metabolites of Aspergillus niger using Gas Chromatography-Mass Spectrometry (GC-MS) analysis, and to evaluate their antimicrobial efficacy along with in silico predictions of their biological relevance and therapeutic potential. Methodology Metabolites were extracted from A. niger cultures grown under optimized conditions. GC-MS analysis identified 30 compounds, of which 16 major peaks were selected for detailed study. A total of 26 bioactive compounds were screened, followed by ADME analysis to assess pharmacological suitability. Antimicrobial assays were performed against Escherichia coli and Bacillus subtilis. In silico bioinformatics approaches included Gene Ontology (GO) analysis, target prediction using Target Net, pathway enrichment studies, disease association mapping, and protein-protein interaction (PPI) network construction. Results Among the screened metabolites, Dichloroacetic acid and 1-Dodecanol qualified the ADME analysis criteria. Antimicrobial testing revealed variable activity, with 50 µg/ml concentration showing a larger zone of inhibition against Bacillus subtilis. GO analysis highlighted the metabolites’ involvement in various biological processes, molecular functions, and cellular activities. Target prediction and pathway enrichment revealed their interaction with specific proteins and metabolic pathways, while disease association studies suggested therapeutic applications. PPI network analysis further identified critical nodes and hubs targeted by the metabolites. Conclusion This study provides a comprehensive insight into the secondary metabolites of Aspergillus niger. By integrating GC–MS chemical profiling, antimicrobial assays, and advanced bioinformatics analyses, it highlights the potential of these metabolites as antimicrobial agents and their promising role in drug discovery and therapeutic development. Key words: Aspergillus niger, Secondary metabolites, GC-MS analysis, In silico studies, antimicrobial activity