Polybrominated diphenyl ethers interact with the key protein involved in carbohydrate metabolism in rice

Benzotriazole Ultraviolet Stabilizers (BUVSs) as Potential Protein Kinase Antagonists in Rice

“…To further elucidate the physicochemical mechanism of the interaction between BUVSs and CPDK at the atomic level, we used the molecular docking simulation to visualize the conformational landscape of CDPK in the presence of BUVSs and ATP. − The conformational superposition diagram displayed that the binding pattern of BUVSs to CDPK was similar to that of ATP (Figure S9). Stable π-alkyl interactions, favorable van der Waals contacts, and hydrogen bonds dominated the ligand–receptor affinity.…”