In Silico Screening Data for Isosilybin A as an Antifungal Adjuvant

A research paper details an integrated computational and experimental study identifying Isosilybin A as a potential antifungal adjuvant. The work involved virtual screening of 17,967 phytochemicals from the IMPPAT database against a predicted Candida albicans protein structure. In vitro validation was performed using an Isosilybin A-enriched plant extract against azole-resistant Candida and other yeast isolates.

Use Cases

• Benchmark virtual screening pipelines based on the described workflow of screening 17,967 compounds.
• Study protein-ligand interaction dynamics for the squalene epoxidase (ERG1) target based on the 100 ns molecular dynamics simulations mentioned.
• Investigate combination therapy efficacy for restoring azole susceptibility based on the in vitro validation results with fluconazole.
• Explore the IMPPAT database of phytochemicals for other drug discovery applications.

Strengths

• The study provides a detailed methodological account combining in silico screening (17,967 compounds) with in vitro validation.
• Results include specific quantitative findings, such as a minimum inhibitory concentration of 0.78 mg/mL extract combined with 0.78 μg/mL fluconazole.

Limitations

• The primary data file is a 652.7 KB PDF; raw screening data, molecular dynamics trajectories, or experimental raw data are not provided as separate, machine-readable datasets.
• Column-level documentation is absent; field semantics must be inferred from the paper text.

Provenance

Source

Akshay Kisan Mundhe via figshare.

Collection Method

Computational screening of the IMPPAT database and subsequent in vitro laboratory validation.

Freshness

Last updated 2026-05-12 05:42:57; freshness should be verified.