ArticleJournal of enzyme inhibition and medicinal chemistry2024
Identification of novel PD-1/PD-L1 small molecule inhibitors: virtual screening, synthesis and
Article in Journal of enzyme inhibition and medicinal chemistry, 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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Who cites it
3 citing papers in PubMed.
- A molecular modeling and machine learning-based approach for the identification of potential human ALOX15 inhibitors.Journal of molecular modeling · 2026Article
- Harnessing machine learning and multi-scale modeling to discover novel ALOX15 inhibitors from marine natural products.Molecular diversity · 2026Article
- Oroxylin A may promote cell apoptosis and inhibit epithelial-mesenchymal transition in endometrial cancer, associated with the ERβ/PI3K/AKT pathway.Scientific reports · 2025Article
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Authors and funding
10 authors.
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Abstract
The PD-1/PD-L1 pathway is considered as one of the most promising immune checkpoints in tumour immunotherapy. However, researchers are faced with the inherent limitations of antibodies, driving them to pursue PD-L1 small molecule inhibitors. Virtual screening followed by experimental validation is a proven approach to discover active compounds. In this study, we employed multistage virtual screening methods to screen multiple compound databases to predict new PD-1/PD-L1 ligands. 35 compounds were proposed by combined analysis of fitness scores, interaction pattern and MM-GBSA binding affinities. Enzymatic assay confirmed that 10 out of 35 ligands were potential PD-L1 inhibitors, with inhibitory rate higher than 50% at the concentration of 30 µM. Among them,
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