Molecular structure and bioactivity analysis of Ulva lactuca using spectroscopic and computational methods

Ulva lactuca, a green macroalga belonging to the phylum Chlorophyta, is distinguished by its simple, undifferentiated thallus structure that enables it to thrive across diverse marine ecosystems. In this study, U. lactuca was comprehensively analyzed to evaluate its molecular composition, nutritional value, and potential therapeutic applications. A suite of advanced analytical techniques, including Fourier Transform Infrared (FT-IR) spectroscopy, Fourier Transform Raman (FT-Raman) spectroscopy, Nuclear Magnetic Resonance (NMR) spectroscopy, Energy Dispersive X-ray Analysis (EDAX), and Inductively Coupled Plasma Mass Spectrometry (ICP-MS)—was employed to elucidate the structural and elemental characteristics of the seaweed. The experimental data were critically assessed and supported by theoretical modeling to enhance the reliability of molecular assignments. Results confirmed that U. lactuca is not only an ecologically important food source for marine organisms but also a promising candidate for pharmaceutical applications. To further evaluate its drug-like potential, computational predictions were performed using the SwissADME web tool, which provided key insights into the physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry profiles of the bioactive constituents. Additionally, the Bioavailability Radar was utilized to visualize oral bioavailability parameters. The study offers an integrated perspective on the biochemical and pharmacological relevance of U. lactuca, positioning it as a valuable resource for future research in functional foods and therapeutic development.