Computational identification of potential antifungal targets against Claviceps purpurea via MD simulation and MM/GBSA

Ergot alkaloids produced by the fungus Claviceps purpurea pose significant risks to agriculture and human health. This study systematically investigates the pathogenicity of C. purpurea, analyzing five strains for their proteomic profiles, which revealed genetic variability in size and GC content. We identified proteins localized in various cellular compartments, contributing to our understanding of essential cellular processes. A focus on potential drug targets led to the identification of Alpha-N-acetylglucosaminidase, a hydrolase with significant mass and functional relevance, despite not matching a UniProt entry. The 3D structure prediction confirmed its integrity, making it a suitable target for further analysis. Molecular docking identified ligands CID:51,535,944 and CID:145,242,255 with strong binding affinities to Alpha-N-acetylglucosaminidase, highlighting interactions with key residues like TRP138, ARG651. Molecular docking interactions were validated and showed consistency through MD simulation analyses with greater RMSD, RMSF and PL contacts. This research enhances our understanding of C. purpurea, offering insights into its genetic diversity and cellular mechanisms while identifying promising therapeutic targets. The findings contribute to strategies for mitigating the economic and health impacts of C. purpurea infections, paving the way for innovative interventions in sustainable agriculture.