Open access
Jul 2026
In silico discovery and interaction analysis of a Datura stramonium defensin-like peptide targeting cancer-related receptors.
Overall, the simulations indicate persistent peptide-receptor association and stable structural behavior of the complexes at the computational level, however, molecular docking and molecular dynamics simulations do not demonstrate functional inhibition of EGFR, ERBB2, or VEGFR-3, nor do they confirm anticancer efficacy.
Shehla Javaid, Zahid Mushtaq, A. Jamil et al.
· Scientific Reports · 0 citations