In-silico identification of inhibitors for controlling rice blast

摘要

Rice blast is one of the most important disease of the rice worldwide, caused by a fungus Magnaporthe grisea, a plant pathogen. This fungus produces a specialized structure, called appressorium infecting the plant. Melanin is a necessary for appressorium functioning in M. grisea. Two enzymes of melanin pathway, THNR and SDH, are used as drug targets against rice blast to inhibit the melanin pathway which is responsible for appressorium formation. In this study, we have found various compounds from the ZINC database against the proteins THNR and SDH of Magnaporthe grisea. Our analysis have reported 1000 Lipinski compliant hits which on docking, identified structurally novel ligands that will make similar interactions with known targets or non similar interactions with other binding site parts. We identified four novel compounds, viz. ZINC47622465, ZINC70932033, ZINC09011974 and ZINC66511493 with idock score of -12.594, -12.546, and -12.109 & -12.421 kcal/mol, respectively. This study aims to identify new inhibitors which can be used as potential anti-fungal compounds for controlling rice blast.