An in silico study by Acharya Balkrishna investigates the repurposing potential of 2-deoxy-D-glucose and a derivative against SARS-CoV-2. The research includes ligand-receptor docking scores, molecular dynamics analysis, and drug-likeness assessments for viral proteins like the main protease 3CLpro and NSP15 endoribonuclease. The study concludes these compounds show potential as repurposed drugs for COVID-19 with no signs of serious toxicity.
Use Cases
- Training ML models for binding affinity prediction based on docking scores against viral protease 3CLpro.
- Developing virtual screening pipelines based on drug-likeness and ADMETox property data.
- Analyzing molecular interaction patterns based on hydrogen bond formation data with viral spike glycoprotein.
- Benchmarking in silico drug discovery methods using the provided ligand-receptor docking poses.
Strengths
- Includes analysis of multiple viral targets: main protease 3CLpro, NSP15 endoribonuclease, and spike glycoprotein.
- Provides multiple computational assessments: docking, molecular dynamics, drug-likeness, and toxicity estimation.
- Focuses on a specific, clinically relevant drug candidate (2-DG) and its derivative for COVID-19.
Limitations
- Row count and data scale are unknown, which may limit suitability assessment.
- Column-level documentation is absent; field semantics must be inferred after download.
- Data is derived from a single in silico study; empirical validation is noted as pending.
Provenance
- Source
- paperswithcode
- Collection Method
- In silico computational study involving docking and molecular simulations.