In silico studies on the interaction of eleven Plantago lanceolata bioactive compounds with colorectal cancer target protein 7RPZ and their ADMET properties

Colorectal cancer remains one of the leading causes of cancer-related mortality worldwide, necessitating the discovery of safer, more affordable therapeutic alternatives. Plantago lanceolata, a medicinal plant traditionally used for its anti-inflammatory and antioxidant properties, contains diverse phytochemicals with potential anticancer activity. This study aimed to evaluate eleven major compounds from P. lanceolata through molecular docking against the colorectal cancer target protein 7RPZ, followed by ADMET prediction and residue–interaction analysis. Docking results revealed that phenylpropanoid glycosides—particularly plantamajoside (–9.65 kcal/mol), verbascoside (–9.12 kcal/mol), and lavandulifolioside (–8.40 kcal/mol)—exhibited significantly stronger binding affinities than the reference compound tectochrysin (–6.80 kcal/mol). These compounds demonstrated extensive hydrogen bonding, ionic interactions, and aromatic stabilization with key residues such as ASP12, GLU62, GLU63, ARG68, TYR96, GLY10, and HIS95. RMSD values indicated stable docking conformations for almost all ligands. ADMET analysis further showed that flavonoids, especially luteolin and apigenin, possessed superior drug-likeness and oral absorption profiles compared to the larger glycosides. Overall, the integration of ΔG, RMSD, residue interaction, and ADMET data highlights P. lanceolata as a promising source of bioactive compounds with potential for low-cost colorectal cancer therapy, particularly plantamajoside, verbascoside, and luteolin as leading candidates for further investigation.