Computational Analysis and Molecular Docking of Bioactive Compounds from Strobilanthes glutinosus Targeting the HER2 Receptor

Strobilanthes glutinosus is a medicinal plant with limited scientific exploration despite its
traditional therapeutic relevance. The present study aims to investigate the anticancer potential
of bioactive compounds derived from Strobilanthes glutinosus through computational analysis
and molecular docking against the Human Epidermal Growth Factor Receptor-2 (HER2), a
well-established therapeutic target in breast cancer. Phytochemical constituents reported from
Strobilanthes glutinosus were screened for drug-likeness using Lipinski’s Rule of Five and
ADMET prediction tools to evaluate their pharmacokinetic and toxicity profiles. The selected
compounds were subjected to molecular docking studies against the HER2 receptor to assess
binding affinity and interaction patterns. Docking results revealed that several bioactive
compounds exhibited strong binding energies and stable interactions with key amino acid
residues at the active site of the HER2 receptor, comparable to standard inhibitors. These
findings suggest that Strobilanthes glutinosus harbors promising lead compounds with
potential HER2 inhibitory activity. The study provides a computational foundation for further
in vitro and in vivo validation of these phytochemicals as prospective anticancer agents
targeting HER2-positive breast cancer.
Keywords: Strobilanthes glutinosus, Lipinski’s Rule, ADMET prediction, Molecular Docking