ArticleToxicology research2026
Advancing Torsades de pointes risk prediction: unveiling the role of drug metabolites through molecular docking.
Article in Toxicology research, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
This study explores the risk of Torsades de Pointes (TdP) arrhythmia, focusing on the interactions of parent drugs and their metabolites with the Human ether-à-go-go-related gene (hERG) channel, which is crucial in cardiac electrical activity and TdP risk assessment. Using a dual-strategy molecular docking approach with AutoDock Vina and PatchDock, we analyzed clinically relevant ligand pairs: astemizole/desmethylastemizole, terfenadine/fexofenadine, and quetiapine/norquetiapine. Quantitative analysis revealed that high binding affinity does not always correlate with toxicity. For instance, the non-cardiotoxic metabolite fexofenadine exhibited a higher binding affinity (-9.3 kcal/mol) compared to its toxic parent terfenadine (-8.9 kcal/mol), but its safety is explained by physicochemical constraints (zwitterionic nature). Conversely, desmethylastemizole maintained high affinity (-9.2 kcal/mol) with a geometrically "relaxed" fit (Atomic Contact Energy: -338.36), rationalizing its sustained potency. Geometric analysis further distinguished quetiapine as a "steric blocker" (Contact Area: ~588 Å
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