In silico and in vitro study of bioactive compounds of Nigella sativa for targeting neuropilins in breast cancer.

ABSTRACT: 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 t

SUBMITTER: Zafar I 

PROVIDER: S-EPMC10598785 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature