Vol. 9, Issue 10, Part I (2025)

Indianmustard (Brassica juncea) is one of the major oilseed crop rich in various bioactive compounds like glucosinolates, phytic acid, phenols, and antioxidants that enhances its economic and therapeutic properties. Glucosinolates (GSLs), major sulfur-containing metabolites, play a crucial role in the plant defense system. Upon tissue damage, they come in contact with the myrosinase enzyme, and their hydrolysis byproducts have a toxic effect against environmental stresses. The main objective of this study was to analyze the interaction between fourteen glucosinolate molecules and the myrosinase enzyme by employing molecular docking analysis. Ligplot+diagrams were generated for the interaction between each ligand and enzyme, and were examined along with their binding affinities to discover which one of them elevates the glucosinolate-myrosinase defense system. GSLs having the highest binding affinity were glucobrassicin and 4-hydroxyglucobrassicin, while the lowest binding affinity was observed in glucoalyssin. These results unveiled the distinct role of each GSL molecule in the plant defense mechanism after generating their toxic hydrolysis byproducts. This study may further be used for crop improvement strategies by generating genetically modified mustard varieties having a naturally enhanced defense system and balanced nutritional composition. Also, the extensive use of harmful pesticides may be minimized, which has harmful effects on human health. Overall, the investigation may encourage sustainable agricultural practices by developing mustard varieties with an improved plant defense system.