In-silico Identification of Natural Compounds as Pesticides against Plutella Xylostella

Abstract

Plutella xylostella (diamondback moth), a major invasive pest of Brassica crops, feeds on cruciferous plants and causes serious economic loss. The moth has spread worldwide owing to its short life cycle, high fecundity, and capability to migrate long distances. Chlorantraniliprole is a human-made insecticide widely used to control P. xylostella. On the other hand, resistance to chlorantraniliprole was reported in the literature. The use of natural compounds as pesticides can eliminate resistance and reduce potential harm to humans. In the present study, natural compounds were identified as potential pesticide candidates in silico. To achieve this goal, the binding potentials of over 3000 natural compounds found in the MPD3 database to the diamondback moth ryanodine receptor N-terminal domain (PDB:5y9v) were scanned using AutoDock Vina. The active sites of the target proteins were identified using PyMOL software. The first filtration was applied according to the binding energies, with a threshold of-6,0 kcal/mol. Second, the binding affinities to the N-terminal region of the human ryanodine receptor 2 (PDB:4jkq) of the candidates were checked. Candidates were then filtered according to the ADME properties based on Lipinski’s rule of five using DruLiTo software. Finally, toxicity (oral toxicity, hepatotoxicity, carcinogenicity, immunotoxicity, mutagenicity, and cytotoxicity) was evaluated using ProTox II online server. In addition, the binding energy and toxicity of chlorantraniliprole were compared. Chlorantraniliprole binds to 5y9v with a binding energy of-3,5 kcal/mol while binds to 4jkq with higher affinity (-6,8 kcal/mol). Moreover, it may cause hepatotoxicity. Dorsmanin B, chartaceone B, and 7-O-galloyltricetifavan bind to 5y9v with a binding energy of-6,1 kcal/mol,-6,0 kcal,/mol,-6,1 kcal/mol, respectively while binding to 4jkq with lower affinity (0,1 kcal/mol,-2,4kcal,/mol,-2,9 kcal/mol, respectively). In addition, these candidates did not show any toxicity. These natural compounds can be used instead of chlorantraniliprole to control Plutella xylostella. © 2023 Published by ISRES Publishing: www.isres.org.