Investigation into the Binding Site of (-)-Spirobrassinin for Herbicidal Activity Using Molecular Docking and Molecular Dynamics Simulations

(-)-Spirobrassinin, a glucosinolate compound from Brassicaceae plants, has shown inhibitory effects on weeds. However, its specific target sites are not well explored. This study used molecular docking, dynamics simulations, and biological experiments to investigate (-)-Spirobrassinin’s sites. The of (-)-Spirobrassinin were observed various enzymes crucial for plant metabolic pathways, including dihydroxyacid dehydrogenase, 4-hydroxyphenylpyruvate dioxygenase, protoporphyrinogen oxidase, acetolactate synthase. Additionally, it disrupts the metabolism vital phytohormones, namely abscisic acid gibberellin. Molecular simulations revealed stable interactions between residues (Phe270 Phe261) photosystem II D1, involving electrostatic, hydrophobic, van der Waals forces. provides valuable insights into mode action, highlighting potential as natural herbicide plants.