IN SILICO IDENTIFICATION OF SMALL-MOLECULE BINDERS AT PREDICTED ALLOSTERIC POCKET OF THE ARABIDOPSIS AP2 TRANSCRIPTION FACTOR DREB1A USING MOLECULAR DOCKING

The transcription factor DREB1A (Dehydration-Responsive Element Binding protein 1A) is a central regulator of abiotic stress responses in Arabidopsis thaliana, controlling the expression of multiple stress-inducible genes through its interaction with cis-acting DRE/CRT promoter elements. While traditional approaches to modulating transcription factor activity rely on genetic modification, emerging evidence suggests that small-molecule regulation offers a promising alternative strategy for enhancing plant stress tolerance. This study employed in silico computational techniques to identify small-molecule binders capable of interacting with predicted allosteric pockets on the DREB1A protein. Structural modeling of the DREB1A domain, allosteric pocket prediction, molecular docking, and binding-interaction analysis were performed to screen phytochemicals and synthetic compounds for potential allosteric modulation. The results revealed several high-affinity compounds exhibiting strong and stable interactions with key residues in predicted regulatory pockets. These molecules demonstrated favorable binding energies, appropriate pharmacokinetic features, and structural compatibility for potential allosteric regulation of DREB1A. The study provides preliminary computational evidence supporting the feasibility of small-molecule modulation of plant transcription factors and highlights promising candidate ligands for future experimental validation. Ultimately, this research contributes to the growing field of plant chemical biology and offers a foundation for developing novel chemical agents capable of enhancing abiotic stress tolerance in cr