Docking of rice PYL receptors with ABA hormone and NF-Y transcription factors reveals potential roles in drought and salt stress

Drought and salt stresses are major constraints to rice production, necessitating a detailed understanding of abscisic acid (ABA)-mediated signaling pathways. This study aims to investigate the structural and functional characteristics of rice pyrabactin resistance 1-like (PYL) receptors (OsPYL2, OsPYL5, and OsPYL8), particularly their interactions with ABA and nuclear factor-Y (NF-Y) transcription factors, to better understand their role in stress adaptation. We hypothesize that OsPYL receptors exhibit differential binding and stability profiles that contribute distinctly to ABA perception and downstream signaling under abiotic stress. Molecular docking was used to evaluate ABA-binding affinities, while molecular dynamics simulations assessed the stability of receptor-ligand complexes. Protein–protein docking and interface analysis revealed interactions between OsPYL2 and NF-Y subunits. OsPYL8 exhibited the strongest ABA-binding affinity (−7.6 kcal/mol), while OsPYL2 demonstrated superior structural stability. Among the protein interactions, the OsPYL2-OsNF-YC3 complex formed the largest interface (4,524 Å2) and showed strong binding energy (−15.9 kcal/mol), suggesting its potential regulatory role in stress-responsive gene expression. These findings suggest complementary functions for OsPYL8 as a rapid ABA sensor and OsPYL2 as a stable signaling hub, collectively enhancing rice resilience to drought and salt stress. OsPYL2 emerges as a promising candidate for molecular breeding and gene-editing strategies aimed at developing climate-resilient rice varieties, meriting further in planta validation for practical applications.