Integrated GC-MS Profiling and Computational Evaluation of Bioactive Constituents From Dichloromethane Extract of...

This study investigated the therapeutic potential of Astragalus tephrosoides (whole plant) dichloromethane (DCM) extract, an underexplored species native to Baluchistan, Pakistan. Phytochemical screening revealed alkaloids, terpenoids, saponins, phenolics, steroids, volatile oils, and coumarins. GC-MS analysis identified 51 bioactive constituents, several with known antioxidant, antimicrobial, and anticancer properties. Antioxidant activity assessed via DPPH, oxidative burst, and superoxide anion assays demonstrated strong radical scavenging potential. The extract exhibited notable antibacterial activity against Bacillus subtilis and Staphylococcus aureus, with limited effects on Gram-negative strains. Significant antifungal activity was observed against Candida albicans and Microsporum canis. In silico molecular docking and ProTox 3.0-based toxicity profiling identified three candidate compounds-di-n-octylphthalate (antioxidant), 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-1-benzopyran-7-ol (putative antibacterial), and 6-(3-hydroxy-but-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-2-ol (putative antifungal) that showed favorable binding affinities and predicted safety profiles. These computational hits represent potential lead structures for further experimental validation. The integrated approach of phytochemical profiling, bioactivity screening, and computational modeling underscores the therapeutic relevance of A. tephrosoides and provides a scientific basis for its future development in drug discovery and supporting natural product-based therapeutics.