ArticleMolecular diversity2014
Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β.
Article in Molecular diversity, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Biological and Phytochemical Insights IntoFood science & nutrition · 2025Article
- JAZ is essential for ligand specificity of the COI1/JAZ co-receptor.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Computational Modeling to Explain Why 5,5-Diarylpentadienamides are TRPV1 Antagonists.Molecules (Basel, Switzerland) · 2021Article
- Design, synthesis, structure, in vitro cytotoxic activity evaluation and docking studies on target enzyme GSK-3β of new indirubin-3'-oxime derivatives.Scientific reports · 2020Article
- Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3DQSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy Calculations.Current computer-aided drug design · 2020Article
- Structural Requirements ofInternational journal of molecular sciences · 2019Article
- Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33.Frontiers in chemistry · 2019Article
- Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors.Journal of computer-aided molecular design · 2018Article
- Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies.International journal of molecular sciences · 2018Article
- Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target?International journal of molecular sciences · 2016Article
- Flavonoids as CDK1 Inhibitors: Insights in Their Binding Orientations and Structure-Activity Relationship.PloS one · 2016Article
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Authors and funding
2 authors.
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Abstract
The binding modes of 42 oxadiazole derivates inside glycogen synthase kinase 3 beta (GSK3β were determined using docking experiments; thus, the preferred active conformations of these inhibitors are proposed. We found that these compounds adopt a scorpion-shaped conformation and they accept a hydrogen bond (HB) from the residue Val135 of the GSK3β ATP-binding site hinge region. In addition, quantitative structure-activity relationship (QSAR) models were constructed to explain the trend of the GSK3β inhibitory activities for the studied compounds. In a first approach, three-dimensional (3D) vectors were calculated using docking conformations and, by using multiple-linear regression, we assessed that GETAWAY vectors were able to describe the reported biological activities. In other QSAR approach, SMILES-based optimal descriptors were calculated. The best model included three-SMILES elements SSSβ leading to the identification of key molecular features that contribute to a high GSK3β inhibitory activity.
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