Fungicidal activity and molecular modeling of fusarubin analogues from Fusarium oxysporum |
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Authors: | Aditi Kundu Abhishek Mandal Supradip Saha Pratibha Prabhakaran Suresh Walia |
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Affiliation: | 1. Division of Agricultural Chemicals, Indian Agricultural Research Institute, New Delhi, India;2. chem.aditi@gmail.com;4. Division of Crop Production and Post-Harvest Technology, ICAR-Indian Institute of Spices Research, Kozhikode, India |
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Abstract: | AbstractFusarubin analogues of Fusarium oxysporum f. sp. ciceris were investigated for antifungal activity in vitro against five soil borne phytopathogenic fungi. 3-O-Methyl-8-O-methyl-fusarubin was inhibitory towards S. sclerotiorum (EC50 0.33?mmol L?1) and Sclerotium rolfsii (EC50 0.38?mmol L?1). A structure–antifungal activity relationship of fusarubin analogues was established from their activity performance. Possible mechanism of action of these compounds was studied using molecular docking and simulations against three target enzymes which revealed receptor ligand binding affinity. Docking of 3-O-methyl-8-O-methyl-fusarubin into the succinate dehydrogenase site revealed formation of salt bridge, hydrogen bond, π–anion, π–alkyl, and Van der Waals interactions. |
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Keywords: | Fusarium oxysporum f. sp. ciceris fusarubin analogues antifungal activity molecular modeling succinate dehydrogenase |
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