Computational analysis of Ayurvedic metabolites for potential treatment of drug-resistant <i>Candida auris</i>.

ABSTRACT: This study explored the effectiveness of secondary metabolites of referred traditional Ayurvedic plants in treating fungal infections, particularly targeting Candida auris. Recognized as a global health threat, this fungus is notorious for its resistance to several antifungal treatments. The inhibition of lanosterol 14α-demethylase causes the depletion of ergosterol, ultimately resulting in the inhibition of fungal cell growth. A total of 469 metabolites, including alkaloids, flavonoids, and tannins from Ayurvedic plants, were screened against CYP51 (PDB ID: 4UYL) using molecular docking. Key active site residues, namely HIS461, CYS463, and TYR122, were targeted to inhibit the ergosterol synthesis, with VNI employed to benchmark the findings. Shortlisted metabolites underwent physic

SUBMITTER: Shah M 

PROVIDER: S-EPMC11979702 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature