Microwave-Assisted Extraction and Fractionation of Sargassum sp. brown seaweed: Antioxidant Activity, Bioactive Compounds Profiling, and In-Silico Assay

<p dir="ltr">This repository contains the complete experimental and computational datasets supporting the research article entitled <b>“Fractionation of Brown Seaweed Extract After Microwave-Assisted Extraction Reveals Effective Antioxidants and Bioactive Compounds.”</b></p><p dir="ltr">The dataset covers the extraction and fractionation of <i>Sargassum</i> sp. brown seaweed using microwave-assisted extraction (MAE) followed by solvent partitioning (n-hexane, ethyl acetate, 1-butanol, and distilled water). It includes quantitative and qualitative data related to antioxidant activity, phytochemical content, compound identification, and in-silico evaluation of bioactive compounds.</p><p dir="ltr">Specifically, the repository provides:</p><ul><li>Raw and processed data of <b>DPPH radical scavenging activity (IC₅₀ values)</b></li><li><b>Total phenolic and total flavonoid content</b> measurements</li><li><b>LC-HRMS metabolite profiling data</b> for crude extracts and fractions</li><li><b>FTIR spectra</b> for functional group characterization</li><li><b>Molecular docking results</b> (binding affinities and interaction residues) targeting NADPH oxidase subunits (SH3 domain and p47phox)</li><li><b>Molecular dynamics simulation outputs</b> including RMSD, RMSF, radius of gyration (Rg), and solvent accessible surface area (SASA)</li></ul><p dir="ltr">These data support the identification of <b>avobenzone</b> as a key antioxidant compound enriched through fractionation and provide evidence for its potential role in inhibiting reactive oxygen species (ROS) generation. The dataset is intended to enhance transparency, reproducibility, and reusability of the study and may serve as a reference for future research in natural antioxidants, marine bioresources, and green extraction technologies.</p>