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The trehalase enzyme of Rhizoctonia solani is the target site for validamycin, a common fungicide used for controlling the sheath blight disease of rice. However, rampant use of validamycin has resulted in emergence of fungicide resistance necessitating the search for newer fungicide molecules. Thus, molecular docking analysis was carried out to screen phytogenic compounds with high trehalase inhibitory effect. The 3-dimensional structure of the protein was generated by Swiss-model using the sequence information available in UniProt database (entry no. L8WUM1). Eighteen compounds from plants previously reported to have antagonistic effect against R. solani were selected for the study. Molecular docking carried out by Autodock 4.2 showed that the compounds, Cycloartenol (− 8.64), β-Sitosterol (− 8.58), Nimbiol (− 8.29), Nimbandiol (− 7.32), Menthone (− 7.31), Nimbin (− 7.22) had high binding energies whereas validamycin had a binding energy of − 4.08. Among these, Nimbiol, Nimbandiol, Menthone, Nimbin were obeying all the Tice rule criteria and appeared to be good fungicide candidates against R. solani.
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