Molecular docking of Alternaria brassicae fungal proteins with phytoalexins of Brassica juncea and comparison with standard fungicides
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Date
2022-08
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G.B. Pant University of Agriculture and Technology, Pantnagar, District Udham Singh Nagar, Uttarakhand. PIN - 263145
Abstract
Brassica juncea being one of the important oil seed crops in India as well as around the globe faces a major problem in imbalance between the production and consumption due to yield loss. This yield loss is accounted by several diseases and pests that infect the crop during its growth stages. The most important factor causing a reportable yield loss is due to a necrotrophic fungi Alternaria brassicae, of an average yield reduction of 30-40%. Therefore, mitigation strategies must be developed to resist the infection of this pathogen at molecular level. Though the fungicides do their role to an extent in controlling the infection, certain strategies must be developed to replace the fungicides, keeping in mind the harmful effects of fungicides towards environment, biodiversity and human well-being. In this study we attempt to use the molecular mechanism during the pathogenesis. Where the Alternaria brassicae aims in producing the proteins that actively take part in causing the disease and the intricate defense of the plants to combat the infection. Plant defense system involves the production of Pathogenesis Related proteins that inhibits the fungi and also it produces a wide range of secondary metabolites known as phytoalexins to neutralize the fungal proteins. Hence the interaction between the phytoalexins and fungal proteins are studied at in-silico level by performing molecular docking. The interactions of the selected proteins ABC transporter, Calmodulin and NRPS are analyzed by obtaining their docking scores in terms of binding energies against the Brassica’s phytoalexins such as Brassilexin, Cyclobrassinin, Indole-3-carboxyaldehyde, Methoxybrassitin and Rutalexin. The same docking analysis is also done with the standard fungicides that are recommended towards Alternaria blight infection to understand the advantages of phytoalexins over standard fungicides. The fungicides Azoxystrobin and Cyprodinil shows an effective performance against Alternaria brassicae proteins. Hence the results of docking exhibits that the phytoalexins such as Cyclobrassinin, Indole-3-carboxyaldehyde exhibits docking scores ranging from -5 Kcal/mol to -7 Kcal/mol, which is considered ideal and could be suggested as an alternative to fungicides selected in the study.