Molecular Docking and In-Silico Studies Reveal Aeridin as A Potential Antifungal Agent

Abstract

Fungal infections represent a significant global health challenge, particularly among immunocompromised individuals, owing to increasing incidence, high mortality rates, and the emergence of antifungal resistance. The limited availability of effective antifungal agents and the growing prevalence of multidrug-resistant fungal pathogens necessitate the discovery of novel therapeutic candidates. The present study aimed to investigate the antifungal potential of Aeridin through molecular docking and in-silico approaches against key fungal protein targets. Five essential fungal proteins, namely Lanosterol 14α-demethylase (CYP51), β-1,3-glucan synthase, Chitin synthase, Secreted Aspartyl Proteases (SAPs), and Squalene epoxidase, were selected as therapeutic targets. Protein structures were obtained from the Protein Data Bank and prepared for docking studies, while Aeridin was retrieved from the PubChem database and optimized for molecular interaction analysis. Binding site prediction was performed using the CASTp server, followed by molecular docking using AutoDock Vina. Protein–ligand interactions were visualized using Discovery Studio, and pharmacokinetic properties were assessed through SwissADME. Docking analysis demonstrated favorable binding affinities of Aeridin toward the selected fungal targets, indicating strong interactions within the active sites of proteins involved in fungal cell wall synthesis, ergosterol biosynthesis, and virulence regulation. In-silico pharmacokinetic evaluation suggested acceptable drug-likeness and favorable ADMET characteristics. These findings indicate that Aeridin may serve as a promising lead molecule for antifungal drug development. Further in-vitro and in-vivo investigations are warranted to validate its therapeutic efficacy and mechanism of action against pathogenic fungal species.