A New Plant Growth Regulator: An In Silico Evaluation

Abstract

The increasing demand for sustainable alternatives to synthetic agrochemicals underscores the need for novel, naturally derived plant growth regulators (PGRs) with high specificity and minimal environmental impact. In this study, we propose agavenin (AG), a steroidal saponin from Agave species, as a promising candidate and evaluate its potential role in plant growth regulation through a comprehensive in silico approach. Using molecular docking, molecular dynamics simulations, ADME profiling, and FTIR spectroscopy, we analyzed the interaction of AG with three key protein receptors (KPRs) that regulate major hormonal pathways: GA3Ox2 (gibberellin), IAA7 (auxin), and BRI1 (brassinosteroid). AG showed strong and stable binding to GA3Ox2 and IAA7, with affinities comparable to their endogenous ligands, while exhibiting low interaction with BRI1—suggesting receptor selectivity. Molecular dynamics confirmed the stability of AG–GA3Ox2 and AG–IAA7 complexes over 100 ns, and ADME profiling highlighted favorable properties for bioavailability and transport. Collectively, these findings indicate that AG could function as a selective, receptor-targeted modulator of gibberellin and auxin signaling pathways. Beyond demonstrating the molecular basis of AG’s bioactivity, this work establishes a computational foundation for its future experimental validation and potential development as a sustainable, naturally derived growth regulator for plant biotechnology and agriculture.