How does the binding affinity of MBP-Ile compare to JA-Ile in the jasmonic acid signaling pathway?

Label:chem

Topic
The study investigates the interaction of monobutyl phthalate-isoleucine (MBP-Ile) with the COI1-JAZ co-receptor complex in rice, comparing it to the interaction of jasmonoyl-isoleucine (JA-Ile), the bioactive form of jasmonic acid (JA).

From: "Transformation metabolites of phthalate esters (PAEs) inhibited rice growth through jasmonic acid signaling pathway", Environment International, Volume 201, July 2025, 109553
Answer
Molecular docking simulations showed that MBP-Ile and JA-Ile had similar binding patterns to the COI1-JAZ co-receptor complex. MBP-Ile demonstrated a binding affinity of −395 kcal/mol, superior to JA-Ile's −370 kcal/mol. This enhanced binding affinity was attributed to additional π–π stacking and salt bridges in MBP-Ile's interaction with the receptor. The study concludes that MBP-Ile can compete with JA-Ile for binding to the COI1-JAZ complex, potentially disrupting the JA signaling pathway.
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