ArticlePloS one2014
Insights into the interactions between maleimide derivates and GSK3β combining molecular docking and QSAR.
Article in PloS one, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
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- 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
- Considerations for Docking of Selective Angiotensin-Converting Enzyme Inhibitors.Molecules (Basel, Switzerland) · 2020Review
- 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 Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?Molecules (Basel, Switzerland) · 2018Article
- Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors.Molecular diversity · 2017Article
- Development of [ACS medicinal chemistry letters · 2017Article
- Docking-undocking combination applied to the D3R Grand Challenge 2015.Journal of computer-aided molecular design · 2016Article
- 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
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Many protein kinase (PK) inhibitors have been reported in recent years, but only a few have been approved for clinical use. The understanding of the available molecular information using computational tools is an alternative to contribute to this process. With this in mind, we studied the binding modes of 77 maleimide derivates inside the PK glycogen synthase kinase 3 beta (GSK3β) using docking experiments. We found that the orientations that these compounds adopt inside GSK3β binding site prioritize the formation of hydrogen bond (HB) interactions between the maleimide group and the residues at the hinge region (residues Val135 and Asp133), and adopt propeller-like conformations (where the maleimide is the propeller axis and the heterocyclic substituents are two slanted blades). In addition, quantitative structure-activity relationship (QSAR) models using CoMSIA methodology were constructed to explain the trend of the GSK3β inhibitory activities for the studied compounds. We found a model to explain the structure-activity relationship of non-cyclic maleimide (NCM) derivatives (54 compounds). The best CoMSIA model (training set included 44 compounds) included steric, hydrophobic, and HB donor fields and had a good Q(2) value of 0.539. It also predicted adequately the most active compounds contained in the test set. Furthermore, the analysis of the plots of the steric CoMSIA field describes the elements involved in the differential potency of the inhibitors that can be considered for the selection of suitable inhibitors.
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