Combined DP4+, Network Pharmacology, and Docking Analysis of Bioactive Compounds From the Seaweed <i>Sargassum polyporum</i>

ABSTRACT A new sterol, namely, 24‐(1 S ‐hydroxyethyl)cholestane‐4,23 Z ‐diene‐3‐one, together with five known compounds, was identified in the methanol extract of the seaweed Sargassum polyporum . The chemical structure of the new sterol was characterized by extensive analysis of the 1D, 2D NMR, ECD, specific rotation, and DP4+ calculations. Using network pharmacology and docking studies, compounds 1–4 were found to possess binding affinities toward therapeutic oncology targets (PARP1, PPARG, PTGS2, MAPK1, TOP2A, and CDK2), with compounds 3 and 4 exhibiting the highest scores. While insufficient yields precluded compound 1 from in vitro testing, the isolated compounds 2–6 were evaluated for their antiproliferative activity against five cancer cell lines: SK‐LU‐1 (lung carcinoma), HepG2 (hepatocarcinoma), MCF7 (breast carcinoma), KB (carcinoma in the mouth), and LNCaP (prostate carcinoma). Among them, compounds 3 and 4 exhibited moderate antiproliferative effects against all five cancer cell lines with IC 50 values ranging from 22.72 to 41.72 µM.