The present study aimed to evaluate the phytoconstituents and pharmacological potential of Verbascum coromandelianum through comprehensive physicochemical, phytochemical, LC-HRMS, molecular docking, and in-silico ADMET analyses targeting the Epidermal Growth Factor Receptor (EGFR). The hydroalcoholic extract exhibited characteristic organoleptic properties, acceptable physicochemical parameters, and absence of heavy metals and microbial contaminants, ensuring purity and safety. Preliminary phytochemical screening confirmed the presence of diverse bioactive classes including polyphenols, flavonoids, tannins, fatty acids, and trace alkaloids, suggesting strong therapeutic potential. LC-HRMS profiling identified major compounds such as salidroside, luteolin-7-O-rutinoside, 3,5-di-O-caffeoylquinic acid, oleanolic acid 3-O-glucoside, procyanidin B2 3-O-gallate, pentagalloyl glucose, β-glucogallin, and geraniin. These metabolites are widely associated with antioxidant, anti-inflammatory, hepatoprotective, antidiabetic, cardioprotective, and anticancer activities, validating traditional medicinal applications. Molecular docking revealed strong binding affinities of geraniin (−9.8 kcal/mol), oleanolic acid 3-O-glucoside (−9.7 kcal/mol), pentagalloyl glucose (−9.4 kcal/mol), and luteolin-7-O-rutinoside (−9.2 kcal/mol), surpassing the native EGFR ligand (−8.6 kcal/mol). These compounds formed multiple hydrogen bonds, hydrophobic, and electrostatic interactions with crucial residues, suggesting potential as EGFR inhibitors. In-silico ADMET evaluation indicated favorable drug-likeness, bioavailability, and safety profiles for several compounds, particularly salidroside and β-glucogallin, while polyphenol-rich derivatives exhibited lower toxicity and environmental impact compared to the native ligand. Collectively, the findings highlight Verbascum coromandelianum as a promising source of phytoconstituents with significant therapeutic potential, especially in cancer and oxidative stress-related disorders. Further in vitro and in vivo investigations are warranted to validate these leads and advance formulation development.
Keywords: Verbascum coromandelianum, Hydroalcoholic extract, LC-HRMS analysis, Phytochemical profiling, Computationl analysis, EGFR inhibition.
How to cite this article: Kasimedu S, Muskan S. Evaluation of Verbascum coromandelianum Constituents by LC-HRMS, Molecular Docking and In-Silico ADMET Analysis for Targeting EGFR Kinase. Int J Drug Deliv Technol. 2025;15(4): 1570-1590, DOI: 10.25258/ijddt.15.4.12