Cordycepin: A Molecular Trojan Horse Against Fusarium oxysporum f. sp. cubense - A Computational Perspective

Abstract

Abstract Fusarium oxysporum is a notorious plant pathogen responsible for devastating losses in agricultural and horticultural crops worldwide. To combat the economic and ecological challenges posed by this pathogen, there is a pressing need for novel antifungal agents. Cordycepin, a natural compound derived from Cordyceps species, has exhibited promising antifungal properties against various pathogens. In this study, we employed molecular docking techniques to investigate the potential inhibitory activity of cordycepin against three critical proteins in Fusarium oxysporum f. sp. cubense (Foc) SIX13, Fosp9, and FocTR4. Through computational analysis, we elucidated the binding interactions between cordycepin and these target proteins. Our results revealed that cordycepin can effectively dock into the active sites of SIX13, Fosp9, and FocTR4, forming stable complexes with favorable binding energies. These interactions involve key amino acid residues crucial for the biological function of these proteins. Furthermore, we explored the binding modes and potential hydrogen bond interactions, shedding light on the mechanisms through which cordycepin may disrupt the function of these vital proteins in Fusarium oxysporum. These findings provide valuable insights into the potential of cordycepin as a novel antifungal agent targeting specific proteins in Fusarium oxysporum, which could pave the way for the development of innovative strategies for managing this devastating plant pathogen and mitigating its impact on global agriculture. Further experimental validation and in vivo studies are warranted to confirm the therapeutic potential of cordycepin in controlling Fusarium oxysporum infections.