GC-MS profiling, network pharmacology, and computational investigations of canola phytochemicals as potential cardioprotective agents.

Abstract

Brassica napus L. (canola) is one of the major global sources of edible oil for human nutrition and rich in bioactive compounds with medicinal value. Gamma irradiation treatments (0-30 Gy) were applied to Canola Super-8, NARC-Sarson, Punjab canola, and Sundal canola, resulting in putative annotation of 155 compounds through gas chromatography mass spectroscopy (GC-MS) analysis. By integrating network pharmacology, eight representative compounds were chosen for target prediction, showing 380 common targets among canola-derived metabolites and proteins related to cardiovascular disease (CVD). In the protein-protein interaction network, epidermal growth factor receptor (EGFR) had a degree of 118 and C-terminal domain of human heat shock factor 1 (HSF1) had a degree of 88, reflecting their central hub positions among the common CVD targets. Hydrogen bond and π-π stacking with the amino acid residue forms the oleic acid-C-terminal domain of HSF1 complex, that is stable and exhibits highest binding affinity of - 7.9 kcal/mol, higher than that of standard drug atorvastatin-C-terminal domain of human heat shock factor 1 (HSF1) complex with affinity score of - 7.8 kcal/mol. Molecular dynamics simulation for 100 ns reaffirms the root-mean-square deviation (RMSD) for control and complex to be 1.5 Å, indicating high structural stability. Radius of gyration (RoG) values of 21 and 21.1 Å in the case of control and complex indicates comparable compactness. The protein-ligand complex shows an average solvent accessible surface area (SASA) of 6254.33 Ų and buried surface area (BSA) value of 638.64 Ų. The present study is the first in its ability to enumerate a range of potentially pharmacologically active compounds/bioactive compounds in canola variety seed/seed oil by GC-MS analysis and enunciates a novel nutraceutical approach for the prevention of CVD.

Supplementary information: The online version contains supplementary material available at https://doi.org/10.1007/s40203-026-00744-y.