Ergosterol-NPC1L1 Interaction Data from In Silico Hypercholesterolemia Study

Aparna G. Shenoy published a computational study on 2026-04-10 investigating ergosterol as a modulator of intestinal cholesterol absorption. The research includes molecular docking, ADMET profiling, molecular dynamics simulations, and binding free energy calculations comparing ergosterol, ezetimibe, and cholesterol interactions with the NPC1L1 protein. The dataset is a 713.1 KB supplementary document detailing the methods and results of this in silico analysis.

Use Cases

• Benchmarking molecular docking results based on the reported binding energies for ergosterol, ezetimibe, and cholesterol.
• Validating ADMET prediction models based on the pharmacokinetic properties mentioned in the description.
• Analyzing protein-ligand interaction stability based on the molecular dynamics simulation trajectories referenced.
• Comparing MM-PBSA binding free energy calculation methodologies based on the reported values for different complexes.

Strengths

• Includes specific binding energy values from docking studies (e.g., -11.941 kcal/mol for ergosterol).
• Reports detailed MM-PBSA binding free energy calculations with standard deviations (e.g., -27.61 ± 3.72 kcal/mol).
• Compares three distinct molecular complexes (NPC1L1 with ergosterol, ezetimibe, and cholesterol).

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The 713.1 KB size indicates a limited scope, likely containing a manuscript or summary rather than raw simulation data.

Provenance

Source

Aparna G. Shenoy via figshare.

Collection Method

Generated via in silico methods including molecular docking, ADMET profiling, and molecular dynamics simulations.

Freshness

Last updated 2026-04-10 06:00:15; freshness should be verified.