An Integrated Approach Combining Chemical Profiling, Network Pharmacology, and In Vitro Va

412 chemical components were identified in Naokang II decoction via LC-MS/MS, with 45 compounds screened as active constituents. Feixue Wang uploaded this dataset on figshare in May 2026, integrating network pharmacology and in vitro validation to uncover multitarget mechanisms. The study identified Herniarin as a novel NLRP3 inhibitor with therapeutic potential.

Use Cases

• Identify potential drug candidates based on the 412 chemical components profiled.
• Analyze protein-target interactions based on the 1081 predicted targets and 1592 VaD-related dysregulated genes.
• Validate molecular docking results using the binding affinity data for compounds like Herniarin.
• Study microglial pathway inhibition based on the downregulation of TLR2, NLRP3, ASC, and CASP1 mRNA and protein levels.

Strengths

• The dataset includes results from LC-MS/MS analysis identifying 412 specific components.
• Network analysis identified 10 core targets, including NLRP3, CASP1, and TLR2.
• In vitro validation on BV2 and HMC3 cells provides experimental support for the computational findings.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Integrated chemical profiling, network pharmacology, snRNA-seq analysis, molecular docking, and in vitro validation.

Freshness

Last updated 2026-05-08 06:48:04; freshness should be verified.