IN SILICO SCREENING OF PUNICA GRANATUM AND CITRUS FRUIT (CITRUS SINENSIS, CITRUS RETICULATA) PEEL PHYTOCHEMICALS FOR ANTIFUNGAL ACTIVITY AGAINST SOIL PATHOGEN PROTEINS

Abstract

Fungal infection in plants causes abundant amount of crop losses and affect soil health. Synthetic fungicides are the way to prevent fungal infection to the plants. However, the excess use of fungicide has led to the development of fungicide resistance and environmental pollution. Residue of fungicide persist on the edible part of the plant which could be harmful for human consumption. Natural fruit derived bioactive compounds have showed the potential to be used as an antifungal agent to be used as an alternative to the synthetic fungicides. This study focuses on the in-silico screening of the bioactive compounds from Punica granatum (pomegranate) and citrus fruit (Citrus sinensis, Citrus reticulata) peels against fungal proteins. Sterol 14-alpha demethylase from Aspergillus fumigatus and chitin synthase export chaperone from Fusarium oxysporum f. sp. Lycopersici 4287 were selected as the target protein for molecular docking. These proteins are responsible for the fungal membrane and cell wall synthesis hence were selected as possible target for antifungal activity. Molecular docking is done with the PyRx software and the result were visualized in the BIOVA discovery studio. The Binding affinities and different conformation of docking position were evaluated. The findings of molecular docking show the ability of phytochemicals from pomegranate and citrus fruit to have significant antifungal potential. This study suggests that phytochemicals can be used as safer alternative for synthetic fungicides and provides foundation for future studies for validating agro-industrial waste as useful for managing fungal diseases.