Data Sheet 1_SARS-CoV-2 Mpro inhibitors from Siphonostegia chinensis: an integrated biophy

A figshare document authored by Yingjie Ren in April 2026 details a study on SARS-CoV-2 main protease inhibitors. The research identifies verbascoside and 3,4-dicaffeoylquinic acid from Siphonostegia chinensis, reporting binding affinities (KD) of 2.149 × 10⁻⁶ M and 2.487 × 10⁻⁵ M, and IC50 values of 0.076 µM and 0.194 µM.

Use Cases

• Validate computational docking models based on reported binding affinities (KD) and IC50 values.
• Benchmark ADMET prediction tools against the drug-likeness assessments mentioned for the identified compounds.
• Analyze the efficacy of integrated biophysical screening strategies (BLI and UPLC-QTOF-MS) described in the methodology.
• Study the inhibition mechanism of phenolic compounds against viral proteases as detailed in the results.

Strengths

• Specific binding affinity (KD) values (2.149 × 10⁻⁶ M and 2.487 × 10⁻⁵ M) are provided.
• Specific inhibitory concentration (IC50) values (0.076 µM and 0.194 µM) are reported.
• The document describes a multi-method approach combining biophysical assays, chromatography, and computational simulations.

Limitations

• The dataset is a 1.0 MB DOCX file; the underlying tabular or structured data is not directly accessible.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare, authored by Yingjie Ren.

Collection Method

Integrated strategy combining bio-layer interferometry (BLI), ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS), molecular docking, and molecular dynamics simulations.

Freshness

Last updated 2026-04-10 11:15:00; freshness should be verified.