Computational screening of natural small molecules as dual ATXN3 and LC3 binders for an autophagy-based strategy in spinocerebellar ataxia type 3

March 10, 2026Open Access

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Key Points

The aim is to determine if natural small molecules can act as dual binders for ATXN3 and LC3, promoting autophagy in SCA3.
Prepared receptor structures for human ATXN3 and LC3.
Conducted Vina-based molecular docking with five natural ligands.
Analyzed binding free energies, hydrogen bonds, and hydrophobic contacts.
Evaluated pharmacokinetic properties using SwissADME.
Quercetin, kaempferol, and luteolin showed strong binding to both ATXN3 and LC3 (-8.5 to -8.1 and -8.4 to -8.3 kcal/mol, respectively).
Rutin and trehalose exhibited weak binding to ATXN3 (-6.4 and -5.2 kcal/mol) but strong binding to LC3 (-10.3 and -7.8 kcal/mol).
Quercetin, kaempferol, and luteolin had favorable drug-like properties with high gastrointestinal absorption.

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Investigates dual ATXN3 and LC3 binders in SCA3, suggesting therapeutic potential for autophagy strategies.

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Research et al. (2026) studied this question.

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