Leveraging Consensus Docking Approaches for Human Mitochondrial Complexes I and III.

ABSTRACT: Although recent progress has been made, structure-based methods such as molecular docking are still underexplored in the context of toxicity prediction. These approaches offer added value, particularly in addressing challenges such as activity cliffs─i.e., caused by stereoisomerism─that are difficult to capture by conventional Quantitative Structure-Activity Relationship (QSAR) methods. In this study, we investigated the ability of docking scoring functions and protein-ligand interaction fingerprints to rank the potential hazard of compounds targeting the human mitochondrial complexes I and III (CI, NADH:ubiquinone oxidoreductase and CIII, cytochrome bc₁ complex). We applied an induced fit docking protocol to account for binding site flexibility and performed a set of binding en

SUBMITTER: Grillberger K 

PROVIDER: S-EPMC12820957 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature