PubChem Tanimoto Similarity Library — NADD-Derived Focused Compound Set for MurA Virtual Screening

This dataset contains 2,751 compounds retrieved from the PubChem database via 2D structural similarity search using N-acetyl-dopamine dimer (NADD, CID: 10643865) as the query compound with a Tanimoto coefficient threshold of ≥0.85. The search was performed using the PubChem FastSimilarity2D API and targets structural analogs of NADD for virtual screening against MurA, the first committed enzyme in peptidoglycan biosynthesis of Paenibacillus larvae. The dataset was generated as part of a computational drug discovery study investigating honey bee sclerotization products as potential inhibitors of bacterial cell wall synthesis. NADD was identified as the lead compound through molecular docking (−9.525 kcal/mol) and MM-GBSA calculations (ΔG = −27.32 kcal/mol for the top library hit), with the focused library serving to validate the catecholamine/benzodioxin scaffold as a genuine pharmacophore for MurA inhibition.