FB-IS-011In Silico2026-06-28
Flexible Docking of EDR Tripeptide against Neuronal DNA Regulatory Domains
Abstract
An all-atom flexible-docking study of the tripeptide EDR (Pinealon) against model neuronal gene regulatory DNA sequences. Conformer ensembles were generated and ranked by interface contact density and predicted binding affinity. The compact tripeptide geometry is consistent with minor-groove contacts. Reported as structural reference data; no transcriptional outcome is asserted.
Methods
- 01Conformer generation : RDKit ETKDGv3, MMFF94s minimization
- 02Flexible peptide:dsDNA docking : all-atom predictor (local cluster)
- 03Interface scoring : contact maps + ΔG estimate ensemble
- 04Clustering : RMSD-based, top-5 representative poses retained
DISCLOSURE : This report presents anonymized in-silico and/or observational reference data. It does not establish a causal relationship between any catalogued material and any physiological outcome, and it is not a claim of safety, efficacy, or benefit.
Relevant Reference Materials
This report's structural and literature findings are studied against the following catalogued reference material.