Computational biology and chemistry · 2026
In silico evaluation of isochlorogenic acid as a potential AbPf2 inhibitor for managing Alternaria pathogenicity.
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Sharma Anjali, Upadhyay Sandhya, Taj Gohar
Аннотация
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.
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.