Homology modeling and molecular docking studies of INF1 protein of Phytophthora infestans in Potato

Abstract

INF1, an elicitor protein found in the pathogen Phytophthora infestans responsible for causing late blight and tuber blight disease in potato, triggers a hypersensitive response and serves as a virulence factor during the pathogen-plant interaction. As the structural information for the INF1 protein of P. infestans was unavailable, homology modelling was conducted using the most closely related template. Various models of the INF1 protein were generated through different homology-based software tools. Subsequently, the optimal model was chosen and validated using the Ramachandran Plot. For further In silico investigations, docking was executed, selecting commonly used fungicides as ligands. Owing to its better performance in the Ramachandran plot analysis, the MODELLER software-generated model was chosen. Among the tested ligands, chlorothalonil exhibited the lowest binding energy of -7.7 kcal/mol, it is found to be the best ligand that interacts with INF1 protein. Despite its notable binding capacity, it is notorious for being corrosive and detrimental to the survival of other organisms as proved by evaluation of its ADMET properties. Wise formulations and strict regulations should be practiced ensuring safety of life and environmental sustainability.