Integrated Phylogenetic, Phytochemical, and In Silico Evaluation of Equisetum diffusum D. Don. Ethanolic Extract for Bioactivity
9 affiliations
- 1Institute of Chemistry University of Sargodha Sargodha Pakistan
- 2International Center for Interdisciplinary Research in Sciences The University of Lahore Lahore Pakistan
- 3Department of Zoology Hazara University Mansehra Pakistan
- 4Department of Zoology University of Mianwali Mianwali Punjab Pakistan
- 5Department of Botany Islamia College Peshawar Peshawar Pakistan
- 6Department of Botany University of Chakwal, Chakwal, Punjab, Pakistan
- 7Department of Chemistry Bacha Khan University, Charsadda Khyber Pakhtunkhwa Pakistan
- 8Department of Pharmaceutical Botany, Faculty of Pharmacy Dicle University Diyarbakır Turkey
- 9Department of Horticulture Agricultural Faculty Ataturk University Erzurum Erzurum Turkiye
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.
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BibTeX
@article{assad2026integrated,
title = {{Integrated Phylogenetic, Phytochemical, and In Silico Evaluation of Equisetum diffusum D. Don. Ethanolic Extract for Bioactivity}},
author = {Nasir Assad and Muhammad Naeem‐ul‐Hassan and Muhammad Fayyaz ur Rehman and Yasir Assad and Hansa Gul and Marzia Batool Laila and Muhammad Nauman Khan and Zahida Nasreen and Muhammad Adnan and Alevcan Kaplan and Sezai Ercişli},
journal = {Chemistry \& Biodiversity},
year = {2026},
month = oct,
doi = {10.1002/cbdv.202502873},
url = {https://doi.org/10.1002/cbdv.202502873},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Integrated Phylogenetic, Phytochemical, and In Silico Evaluation of Equisetum diffusum D. Don. Ethanolic Extract for Bioactivity
AU - Nasir Assad
AU - Muhammad Naeem‐ul‐Hassan
AU - Muhammad Fayyaz ur Rehman
AU - Yasir Assad
AU - Hansa Gul
AU - Marzia Batool Laila
AU - Muhammad Nauman Khan
AU - Zahida Nasreen
AU - Muhammad Adnan
AU - Alevcan Kaplan
AU - Sezai Ercişli
PY - 2026
DA - 2026/10/01
JO - Chemistry & Biodiversity
DO - 10.1002/cbdv.202502873
UR - https://doi.org/10.1002/cbdv.202502873
AB - 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.
SN - 1612-1872
SN - 1612-1880
ER -