Fungicidal activity and molecular modeling of fusarubin analogues from Fusarium oxysporum. Issue 1 (20th April 2020)

• Record Type: Journal Article
• Authors: Kundu, Aditi; Mandal, Abhishek; Saha, Supradip; Prabhakaran, Pratibha; Walia, Suresh
• Is Part Of: Toxicological and environmental chemistry. Volume 102:Issue 1/4(2020)
• Page Start: 78
• Page End: 91
• Publication Date: 2020-04-20
• Subjects: Fusarium oxysporum f. sp. ciceris -- fusarubin analogues -- antifungal activity -- molecular modeling -- succinate dehydrogenase; Toxicology -- Periodicals; Environmental chemistry -- Periodicals; 571.95
• DOI: 10.1080/02772248.2020.1770253
• Languages: English
• ISSNs: 0277-2248

Abstract

Abstract: Fusarubin 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.