In silico screening
of antifungal phytochemicals against Glomerella cingulata cutinase: Identification
of potential inhibitors for Colletotrichum spp. Pathogenicity in chilli
Tyagi Aditya, Shanmugam Veerubommu and Kapoor Riti Thapar
Res. J. Biotech.; Vol. 20(1); 69-76;
doi: https://doi.org/10.25303/201rjbt069076; (2025)
Abstract
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.
