ArticleJournal of molecular modeling2019
Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation.
Article in Journal of molecular modeling, 2019. 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, 27 citations in OpenAlex.
- Cyclodextrin-Mediated Enantiomeric Separation of Idelalisib: A Validated Capillary Electrophoresis and NMR Study.International journal of molecular sciences · 2026Article
- Engineering selective PI3KActa pharmaceutica Sinica. B · 2026Article
- 3D-QSAR, Molecular Docking, Molecular Dynamics Simulation, and Pharmacokinetic Prediction of 1H-Pyrazolo[3,4-d]pyrimidine Derivatives as PI3Kδ Inhibitors.Current medicinal chemistry · 2026Article
- Identification of potential PI3Kγ inhibitors among FDA approved drugs using integrated computational and quantum chemical approaches.Scientific reports · 2025Article
- Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling.Molecular diversity · 2024Article
- Design of Novel Phosphatidylinositol 3-Kinase Inhibitors for Non-Hodgkin's Lymphoma: Molecular Docking, Molecular Dynamics, and Density Functional Theory Studies on Gold Nanoparticles.Molecules (Basel, Switzerland) · 2023Article
- Computational study reveals substituted benzimidazole derivatives' binding selectivity to PI3Kδ and PI3Kγ.Journal of molecular modeling · 2022Article
- A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.Molecular diversity · 2021Article
- Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study.Journal of molecular modeling · 2021Article
- Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques.Journal of molecular modeling · 2021Article
- Theoretical Exploring Selective-Binding Mechanisms of JAK3 by 3D-QSAR, Molecular Dynamics Simulation and Free Energy Calculation.Frontiers in molecular biosciences · 2020Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
Phosphoinositide 3-kinases (PI3Ks) are crucial for cell proliferation, metabolism, motility, and cancer progression. Since the selective PI3Kδ inhibitor, idelalisib, was firstly approved by the FDA in 2014, large numbers of selective PI3Kδ inhibitors have been reported, but the detailed mechanisms of selective inhibition to PI3Kδ for idelalisib or its derivatives have not been well addressed. In this study, 3D-QSAR with COMFA, molecular docking, and molecular dynamic (MD) simulations was used to explore the binding modes between PI3Kδ and idelalisib derivatives. Firstly, a reliable COMFA model (q
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