Mechanistic insights into the metabolomic profiling and anticancer potential of Paspalum dilatatum in breast cancer: integrated phytochemical, in vitro, and in silico studies
8 affiliations
- 1Department of Pharmacognosy and Medicinal Plants, Faculty of Pharmacy, Al-Azhar University (Boys) Cairo 11884 Egypt [email protected] [email protected] [email protected] [email protected].
- 2Department of Pharmacognosy, Faculty of Pharmacy, Sinai University-Arish Branch Arish 45511 Egypt.
- 3Department of Pharmacognosy, Faculty of Pharmacy, Sinai University-Kantara Branch Ismailia 41636 Egypt.
- 4Department of Pharmacognosy and Medicinal Plants, Faculty of Pharmacy, Al-Azhar University (Girls) Cairo 11884 Egypt [email protected].
- 5Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Sinai University-Kantara Branch Ismailia 41636 Egypt [email protected].
- 6Department of Biochemistry, Faculty of Pharmacy and Drug Technology, Egyptian Chinese University Cairo Egypt [email protected].
- 7Pharmaceutical Analytical Chemistry Department, Faculty of Pharmacy, Port-Said University Port-Said 42511 Egypt.
- 8Natural and Medical Sciences Research Center, University of Nizwa Nizwa 616 Oman [email protected] [email protected].
Abstract
The study explored the metabolite profile and anticancer potential of Paspalum dilatatum (Dallis grass) using an integrated phytochemical, computational, and in vitro approach. UHPLC/QTOF-MS/MS analysis of a 70% methanolic extract tentatively identified 30 metabolites, mainly flavonoids. In vitro MTT assays showed dose-dependent cytotoxicity against breast cancer MCF7 cells (IC₅₀ = 73.70 µg mL⁻¹) and liver cancer HEPG2 cells (IC₅₀ = 128.02 µg mL⁻¹), with high selectivity over normal Vero cells (p < 0.0001). Mechanistic studies in MCF7 cells demonstrated apoptosis induction, as supported by increased caspase-3 expression (P = 0.0002). Upregulation of the pro-apoptotic protein BAX (P = 0.0013) and downregulation of the anti-apoptotic protein BCL-2 (P = 0.0284) were also demonstrated, with a significant rise in the BAX/BCL-2 ratio (P = 0.0060). Computational docking against EGFR (PDB ID: 8A27) predicted strong binding of acaciin (-9.763 kcal mol⁻¹) and sissotrin (-9.587 kcal mol⁻¹), while molecular dynamics supported the stability of the EGFR-Acaciin complex (RMSD 2.5-3 Å). Overall, the integrated findings position P. dilatatum flavonoids, and acaciin in particular, as computationally prioritized candidates for EGFR-targeted, pro-apoptotic anticancer activity that merit further experimental validation.
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BibTeX
@article{hegazy2026mechanistic,
title = {{Mechanistic insights into the metabolomic profiling and anticancer potential of Paspalum dilatatum in breast cancer: integrated phytochemical, in vitro, and in silico studies}},
author = {Mostafa M Hegazy and Hatem S Abbass and Mohamed E Abouelela and Asmaa A Mahmoud and Moaz H T Hassanein and Nourhan M Abdelmaksoud and Adel Ehab Ibrahim and Ahmed Al-Harrasi and Atef A El-Hela},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra07890g},
url = {https://europepmc.org/article/PMC/PMC13717507},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Mechanistic insights into the metabolomic profiling and anticancer potential of Paspalum dilatatum in breast cancer: integrated phytochemical, in vitro, and in silico studies
AU - Mostafa M Hegazy
AU - Hatem S Abbass
AU - Mohamed E Abouelela
AU - Asmaa A Mahmoud
AU - Moaz H T Hassanein
AU - Nourhan M Abdelmaksoud
AU - Adel Ehab Ibrahim
AU - Ahmed Al-Harrasi
AU - Atef A El-Hela
PY - 2026
DA - 2026/10/29
JO - RSC advances
DO - 10.1039/d6ra07890g
UR - https://europepmc.org/article/PMC/PMC13717507
AB - The study explored the metabolite profile and anticancer potential of Paspalum dilatatum (Dallis grass) using an integrated phytochemical, computational, and in vitro approach. UHPLC/QTOF-MS/MS analysis of a 70% methanolic extract tentatively identified 30 metabolites, mainly flavonoids. In vitro MTT assays showed dose-dependent cytotoxicity against breast cancer MCF7 cells (IC₅₀ = 73.70 µg mL⁻¹) and liver cancer HEPG2 cells (IC₅₀ = 128.02 µg mL⁻¹), with high selectivity over normal Vero cells (p < 0.0001). Mechanistic studies in MCF7 cells demonstrated apoptosis induction, as supported by increased caspase-3 expression (P = 0.0002). Upregulation of the pro-apoptotic protein BAX (P = 0.0013) and downregulation of the anti-apoptotic protein BCL-2 (P = 0.0284) were also demonstrated, with a significant rise in the BAX/BCL-2 ratio (P = 0.0060). Computational docking against EGFR (PDB ID: 8A27) predicted strong binding of acaciin (-9.763 kcal mol⁻¹) and sissotrin (-9.587 kcal mol⁻¹), while molecular dynamics supported the stability of the EGFR-Acaciin complex (RMSD 2.5-3 Å). Overall, the integrated findings position P. dilatatum flavonoids, and acaciin in particular, as computationally prioritized candidates for EGFR-targeted, pro-apoptotic anticancer activity that merit further experimental validation.
SN - 2046-2069
ER -