Integrative Proteome-Wide Virtual Screening for Pan-Flaviviral Antiviral Scaffolds

A focused library of 160 natural product scaffolds and repurposed antivirals was docked against homology models of structural and nonstructural proteins from five flaviviruses. The dataset, created by Anderson Pereira Soares and last updated on 2026-04-30, contains results from 2,000 docking runs per pocket, with 40 top-ranked scaffolds identified. Lead compounds such as myricetin, temoporfin, and aurintricarboxylic acid demonstrated favorable multitarget profiles.

Use Cases

• Prioritizing lead compounds for experimental validation based on estimated binding energies (Kd).
• Identifying broad-spectrum antiviral scaffolds based on dual-site binding to NS5 polymerase and E glycoprotein.
• Analyzing conserved catalytic motifs in NS3/NS5 proteins for combination therapy strategies.
• Comparing protein structural features (RMSD, PCA, RMSF) across Zika, Yellow Fever, West Nile, Saint Louis Encephalitis, and Usutu viruses.

Strengths

• Integrates multiple computational methods: homology modeling, pocket prediction (Concavity), electrostatic profiling (APBS), and pharmacokinetic filtering.
• Standardized pipeline applied to all structural and nonstructural proteins from five distinct flaviviruses.
• Exhaustive docking with 2,000 runs per pocket using AutoDock4/Vina, followed by clustering and energy ranking.
• Identifies specific lead compounds with estimated binding affinities, such as temoporfin (Kd ≈ 1.2 nM).

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is 18.6 MB in size, which may limit the depth of structural data included.

Provenance

Source

figshare

Collection Method

Data generated through computational homology modeling and high-throughput molecular docking.

Freshness

Last updated 2026-04-30 05:24:56; freshness should be verified.