Introduction:
Breast cancer poses a significant global challenge, prompting researchers to explore novel approaches for potential treatments. Material and Methods: For in vitro study we used thin layer chromatography (TAC) for
phytochemical screening, total
antioxidant capacity (TLC) assay for
antioxidant capacity, and hemolytic activity test for toxicity of
Neuropilins (NRPs). We performed bioinformatic analyses to predict
protein structures, molecular docking, pharmacophore modeling, and virtual screening to reveal interactions with oncogenes. We conducted 200 ns Molecular Dynamics (MD) simulations and MMGBSA calculations to assess the complex dynamics and stability. Results: We identified
phytochemical constituents in Nigella sativa leaves, including
tannins,
saponins,
steroids, and
cardiac glycosides, while phlobatannins and
terpenoids were absent. The leaves contained 9.4% ± 0.04%
alkaloids and 1.9% ± 0.05%
saponins.
Methanol extract exhibited the highest yield and
antioxidant capacity, with Total
Flavonoid Content at 127.51 ± 0.76 mg/100 g and Total Phenolic Content at 134.39 ± 0.589 mg GAE/100 g.
Hemolysis testing showed varying degrees of
hemolysis for different extracts. In-silico analysis indicated stable
Neuropilin complexes with key signaling pathways relevant for anti-
cancer therapy. Molecular docking scores at different possesses (0, C-50, C -80, C-120,C -150, C -200 ns) revealed strong hydrogen bonding in the complexes and showed -12.9, -11.6, and -11.2 binding Affinities (kcal/mol) to support their stability. Our MD simulations analysis at 200ns confirmed the stability of
Neuropilin complexes with the signaling pathways
protein PI3K. The calculated binding free energies using MMGBSA provided valuable quantitative information on
ligand potency on different time steps. These findings highlight the potential health benefits of N. sativa leaves and their possible role in anti-
cancer treatments targeting angiogenesis. Conclusion: Nigella sativa leaves have shown significant medical potential due to their bioactive compounds, which exhibit strong properties in supporting organogenic processes related to
cancer. Furthermore, studies have highlighted the promising role of
neuropilins in anticancer treatment, demonstrating stable interactions and potential as targeted
therapy specifically for
breast cancer.