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Mapping Strigolactone Hydrolysis in DWARF14 via QM/MM String Method.

Tanner J Dean¹, Jiming Chen², Diwakar Shukla^2,1,3,4,5

¹Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

Biorxiv : the Preprint Server for Biology

|April 27, 2026

Summary

This summary is machine-generated.

Strigolactone signaling involves DWARF14 (D14) receptor hydrolysis. QM/MM simulations reveal D14 favors canonical acyl substitution, with dynamic covalent modifications promoting receptor activation.

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Area of Science:

Plant biology
Biochemistry
Molecular signaling

Background:

Strigolactone signaling is unique as the DWARF14 (D14) receptor hydrolyzes the hormone.
Unresolved questions include the hydrolysis mechanism and the nature of the activation-inducing modification.

Purpose of the Study:

To elucidate the mechanism of strigolactone hydrolysis by the D14 receptor.
To identify the covalent modifications that activate the receptor.

Main Methods:

Utilized Quantum Mechanics/Molecular Mechanics (QM/MM) string method simulations.
Simulated the D14-GR24 complex to analyze reaction pathways.

Main Results:

The canonical acyl substitution pathway, initiated by nucleophilic attack on the butenolide (D-ring), is strongly favored.
Multiple, interconverting covalent adducts form between the butenolide ring and catalytic residues.

Conclusions:

Hydrolysis proceeds via a favored canonical acyl substitution mechanism.
Receptor activation involves a dynamic ensemble of covalent modifications, not a single static species.
Provides a mechanistic framework reconciling experimental data on strigolactone signaling.