In silico screening of antifungal phytochemicals against Glomerella cingulata cutinase: Identification of potential inhibitors for Colletotrichum spp. Pathogenicity in chilli

Anthracnose, caused by Colletotrichum spp., is a significant disease affecting chilli, leading to considerable agricultural losses. This study aimed to identify natural inhibitors of Glomerella cingulata cutinase, a key virulence factor of Colletotrichum spp., through in silico methods. Thirty natural compounds known for their antifungal properties were selected and screened using SwissADME for drug-likeness and ProTox-II for toxicity, resulting in 20 non-toxic candidates. Molecular docking using AutoDock Vina revealed that Carvacrol and Eugenol exhibited the highest binding affinities (-5.4 kcal/mol and -5.1 kcal/mol, respectively), comparable to the standard inhibitor DCTC (-4.6 kcal/mol). Visualization and interaction analysis using Discovery Studio confirmed stable interactions of these compounds with key active site residues. The study concludes that Carvacrol and Eugenol are promising eco-friendly antifungal agents, providing a basis for the development of sustainable treatments for anthracnose in chilli. Further experimental validation is warranted to confirm these findings and to explore their potential in agricultural applications.