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International Journal of Zoology and Applied Biosciences Research Article
In silico evaluation of antifungal activity of selected medicinal plant derived compounds for controlling fungal contamination in livestock feed
Yaswanthkumar S, Venkitachalam R, Pavithra R, Sanjupriya S, Gopika sri DC
Year : 2026 | Volume: 11 | Issue: 1 | Pages: 221-231
Received on: 28/10/2025
Revised on: 22/11/2025
Accepted on: 19/12/2025
Published on: 01/01/2026
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Yaswanthkumar S, Venkitachalam R, Pavithra R, Sanjupriya S, Gopika sri DC( 2026).
In silico evaluation of antifungal activity of selected medicinal plant derived compounds for controlling fungal contamination in livestock feed
. International Journal of Zoology and Applied Biosciences, 11( 1), 221-231.
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Abstract
In silico molecular docking studies using AutoDock Vina were conducted to evaluate the antifungal potential of five plant derived bioactive compounds azadirachtin, emodin, curcumin, aloin and eugenol against therapeutically relevant enzymes from toxigenic fungi proteins, NADase from Aspergillus fumigatus (PDB 6YGF), FADGDH from Aspergillus flavus (PDB 4YNU), glucose oxidase from Aspergillus niger (PDB 1GAL) and sfPAFB from Penicillium chrysogenum (PDB 2NC2). Azadirachtin exhibited the highest binding affinities (-17.0 to -9.7 kcal/mol), forming favourable interactions at conserved catalytic sites including His505/His548 in FADGDH, outperforming comparator compounds. SwissADME pharmacokinetic profiling confirmed drug-likeness compliance for emodin, curcumin, and eugenol (bioavailability score 0.55), whereas azadirachtin showed violations attributable to elevated molecular weight (720.71 g/mol) and reduced score (0.17). These results identify azadirachtin as a promising lead candidate for pharmaceutical development targeting fungal contamination in livestock feed, necessitating experimental validation through in vitro and in vivo assays.
Keywords
Azadirachtin, molecular docking, AutoDock Vina, SwissADME, antifungal agents, drug-likeness.
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© The Author(s) 2025. This article is published by International Journal of Zoology and Applied Biosciences under the terms of the Creative Commons Attribution 4.0 International License (creativecommons.org), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
