Phytochemical-mediated green synthesis of selenium nanoparticles using Catharanthus roseus and their physicochemical characterization, biological evaluation, and molecular docking analysis

Abstract This study reports the green biosynthesis of bioactive selenium nanoparticles using Catharanthus roseus extract as a reducing and stabilizing agent. Liquid chromatography–electrospray ionization tandem mass spectrometry profiling identified key phytoconstituents, including riboflavin 5′-phosphate and chlorogenic acid, involved in the process. Characterization confirmed successful synthesis: ultraviolet–visible spectroscopy showed an absorption peak at 266 nm, high-resolution transmission electron microscopy revealed spherical particles ranging from 8.6 to 65.6 nm, zeta potential was − 3.55 mV, and X-ray diffraction confirmed crystallinity. Fourier-transform infrared spectroscopy indicated the involvement of phenolic and carboxyl groups. The biosynthesized selenium nanoparticles exhibited broad-spectrum antimicrobial activity, antiviral action against adenovirus (half-maximal inhibitory concentration (IC50) = 22.99 µg/mL), and potent cytotoxicity against HepG2 hepatocellular carcinoma cells (IC50= 1.5 µg/mL). Molecular docking and dynamics simulations suggested stable interactions between seleniumphytochemical complexes and biological targets. Overall, this work demonstrates that C. roseus provides a sustainable route to novel, multifunctional selenium nanoparticles with promising preliminary bioactivity, establishing a foundation for future therapeutic development and in vivo studies.