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Integrated Phylogenetic, Phytochemical, and In Silico Evaluation of Equisetum diffusum D. Don. Ethanolic Extract for
Nasir Assad1,2, Muhammad Naeem-Ul-Hassan1, Muhammad Fayyaz Ur Rehman1
1Institute of Chemistry, University of Sargodha, Sargodha, Pakistan.
Abstract:
This study investigated the antibacterial and antioxidant potential of Equisetum diffusum D. Don. using in vitro assays, molecular docking, GC-MS, HPLC, phytochemical screening, ADME, toxicity, and phylogenetic analyses. Phytochemical screening confirmed the presence of alkaloids, flavonoids, phenols, saponins, and fatty acids in the extracts. GC-MS and HPLC analyses revealed the presence of bioactive compounds, including 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione, oleic acid, and bis (2-ethylhexyl) phthalate. The oxaspiro compound exhibited the strongest docking affinity with antimicrobial (PDB: 1R4U, -7.4 kcal/mol) and antioxidant (PDB: 1AJ6, -7.3 kcal/mol) targets. In vitro antibacterial assays confirmed the inhibition of Gram-positive and Gram-negative strains, whereas DPPH, FRAP, and TFC assays validated strong antioxidant activity. ADME analysis indicated favorable pharmacokinetics for most compounds, although bis (2-ethylhexyl) phthalate showed toxicity risks. Phylogenetic analysis revealed conserved protein targets across Equisetum species. These findings highlight E. diffusum as a promising source of natural antioxidants and antimicrobial agents, supporting further in vivo and formulation studies for pharmaceutical development.