ArticleInternational journal of molecular sciences2024
3D-QSAR, Scaffold Hopping, Virtual Screening, and Molecular Dynamics Simulations of Pyridin-2-one as mIDH1 Inhibitors.
Article in International journal of molecular sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- In Silico Identification of the NLRP3 Inhibitors from Traditional Chinese Medicine.International journal of molecular sciences · 2025Article
- Computational Profiling of Monoterpenoid Phytochemicals: Insights for Medicinal Chemistry and Drug Design Strategies.International journal of molecular sciences · 2025Article
- Extrapolation of PBBs Environmental Transformation Mechanisms and Toxicity Risks of Byproducts.International journal of molecular sciences · 2025Article
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Authors and funding
10 authors.
Funding
Abstract
Isocitrate dehydrogenase 1 (IDH1) is a necessary enzyme for cellular respiration in the tricarboxylic acid cycle. Mutant isocitrate dehydrogenase 1 (mIDH1) has been detected overexpressed in a variety of cancers. mIDH1 inhibitor ivosidenib (AG-120) was only approved by the Food and Drug Administration (FDA) for marketing, nevertheless, a range of resistance has been frequently reported. In this study, several mIDH1 inhibitors with the common backbone pyridin-2-one were explored using the three-dimensional structure-activity relationship (3D-QSAR), scaffold hopping, absorption, distribution, metabolism, excretion (ADME) prediction, and molecular dynamics (MD) simulations. Comparative molecular field analysis (CoMFA, R
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