In silico evaluation of isochlorogenic acid as a potential AbPf2 inhibitor for managing Alternaria pathogenicity.

BACKGROUND

Alternaria species cause significant agricultural losses through necrotrophic pathogenesis, regulated by the AbPf2 transcription factor during early infection stages. This pivotal regulator controls virulence initiation and host-pathogen interactions, presenting an ideal antifungal target. Bambusa balcooa leaf extract, rich in bioactive flavonoids, offers untapped potential for discovering natural inhibitors against such fungal transcription factors.

OBJECTIVE

This study employs an integrated in silico approach to screen and characterize LC-MS profiled phytocompounds of Bambusa balcooa for their potential interaction with the AbPf2 transcription factor,with the aim of identifying promising antifungal candidates for the management of Alternaria-induced plant diseases.

METHODS

LC-MS analysis of Bambusa balcooa extract identified ten flavonoids with documented antimicrobial activity. Lead prioritization employed toxicity prediction (ProTox-3.0), followed by high-throughput molecular docking against AbPf2 using PyRx.The top-ranked complex underwent 100-ns MD simulations to confirm binding stability via RMSD, RMSF, hydrogen bonds, and interaction analysis.

RESULTS

Among screened compounds, isochlorogenic acid exhibited exceptional binding affinity (-8.8 kcal/mol), surpassing other flavonoids through multiple hydrogen bonds and hydrophobic interactions with critical AbPf2 residues. Molecular dynamics confirmed exceptional complex stability (RMSD <0.3 nm), low residual fluctuations, and sustained intermolecular contacts throughout the simulation, indicating its potential as AbPf2 inhibitor.

CONCLUSION

Isochlorogenic acid represents a promising natural AbPf2 inhibitor with validated computational stability, establishing a strong foundation for in vitro/in vivo studies and advancing sustainable antifungal development for Alternaria disease management in agriculture.