COMPUTATIONAL DOCKING AND STRUCTURAL ANALYSIS OF THE CERK1 PROTEIN FROM MAIZE (ZEA MAYS) INVOLVED IN FUNGAL CHITIN RECOGNITION AND INNATE IMMNITY

Chitin perception is a fundamental component of plant innate immunity, enabling early recognition of fungal pathogens. The Chitin Elicitor Receptor Kinase 1 (CERK1) is a key pattern-recognition receptor responsible for binding chitin fragments and initiating downstream defense signaling in plants. This study conducted a comprehensive computational docking and structural analysis of the CERK1 protein from Zea mays to better understand its molecular architecture and interaction potential. The amino acid sequence of maize CERK1 was retrieved, analyzed, and used to generate a three-dimensional structural model, which was subsequently validated using established bioinformatics tools. Molecular docking simulations were performed to assess the binding behavior of selected candidate molecules, revealing stable interactions within the LysM and kinase domains that are critical for chitin recognition and signal transduction. Pharmacokinetic and toxicity predictions were also carried out to evaluate the suitability of the tested molecules for further study. Overall, this research provides important computational insights into the structural features of maize CERK1 and its interaction potential, contributing to a deeper understanding of chitin-triggered immunity in maize and offering a basis for future molecular dynamics simulations and experimental validation aimed at improving fungal disease resistance.