Control of the citrus nematode Tylenchulus semipenetrans using natural compounds through molecular modeling methods

Tylenchulus semipenetrans is a key nematode pest of citrus, responsible for the ‘slow decline’ disease. It is distributed in almost all citrus-growing countries worldwide. These nematodes primarily infect feeder roots, which affects the uptake of water and soil nutrients. Plants infected by the nematode yield fewer fruits, which are also smaller in size. Chemical control is widely used for protection, improvement, and acceleration of agricultural yield; however, it poses risks to human health and the environment, affecting fruit toxicity and harming beneficial fauna. This highlights the need for specific alternatives. In this study, we will conduct in silico experiments to identify the most effective enzyme-ligand complexes that lead to the best inhibitors of Acetyl CoA Carboxylase in the citrus nematode Tylenchulus semipenetrans. The Acetyl CoA Carboxylase enzyme is responsible for fatty acid synthesis in Tylenchulus semipenetrans, and its disruption affects the synthesis of the surface layer. This inhibitory action is based on the essential oils of plants.The advantages of this method include absolute specificity, absence of toxicity, and significant efficiency in crop protection, achieved through molecular modeling techniques.