Ergosterol and Cholesterol Absorption: In Silico Docking and Dynamics Results

A 10.7 KB Excel file published on figshare by Aparna G. Shenoy on April 10, 2026. It contains computational results from a study exploring ergosterol's potential to modulate intestinal cholesterol absorption via the NPC1L1 protein. The data includes molecular docking scores, ADMET profiles, and MM-PBSA binding free energy calculations comparing ergosterol, ezetimibe, and cholesterol.

Use Cases

• Compare binding affinities of different compounds to the NPC1L1 protein based on the reported docking scores.
• Analyze the structural stability of protein-ligand complexes based on molecular dynamics simulation results mentioned in the description.
• Assess the pharmacokinetic properties of ergosterol as a drug candidate based on the ADMET profiling results.
• Validate computational drug discovery pipelines using the provided binding free energy (MM-PBSA) calculations.

Strengths

• Specific binding energy values are provided for three key comparisons (e.g., -11.941 kcal/mol for ergosterol).
• Results are derived from multiple in silico methods: docking, ADMET, MD simulations, and MM-PBSA.
• Data is openly shared under a CC-BY-4.0 license.

Limitations

• The dataset is very small (10.7 KB), indicating limited scope.
• Row count and column-level documentation are absent; field semantics must be inferred after download.
• Data reflects computational predictions; therapeutic relevance requires preclinical and clinical validation as noted in the conclusion.

Provenance

Source

figshare

Collection Method

Generated via in silico methods: molecular docking, ADMET profiling, molecular dynamics simulations, and MM-PBSA calculations.

Freshness

Last updated 2026-04-10 06:00:14; freshness should be verified.