Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation
Abstract
Stomata play a critical role in plant physiology by balancing gas exchange and water conservation. Their development is driven by a precisely orchestrated sequence of cell divisions and differentiation events, regulated by basic helix-loop-helix (bHLH) transcription factors such as MUTE. Previous research reports stomidazolone, a doubly sulfonylated imidazolone derivative, as an effective inhibitor of stomatal development which has been shown to bind strongly to MUTE, interfering with its interaction with SCRM, effectively suppressing stomatal differentiation. The ACTL domain, a conserved structural feature in plant bHLH proteins, acts as a potential site for chemical inhibition, enabling selective disruption of stomatal formation. This suggests a promising approach for enhancing drought resilience in plants by reducing water loss through transpiration. While experimental data support stomidazolone's inhibitory role, the molecular details of its binding to MUTE remain inadequately characterized. To address this gap, a comprehensive in silico analysis combining molecular docking and density functional theory (DFT) was performed to elucidate the binding interactions, electronic properties, and reactive potential of stomidazolone, thereby uncovering the molecular features that underpin its affinity and specificity toward MUTE. An all-atom molecular dynamics (MD) simulations was then carried out to provide mechanistic insights beyond static binding models, followed by a number…
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