ArticleMolecular diversity2023
Computational design of PD-L1 small molecule inhibitors for cancer therapy.
Article in Molecular diversity, 2023. 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, 28 citations in OpenAlex.
- Integrated Machine Learning and Molecular Simulation-Guided Discovery of Novel Small-Molecule PD-L1 Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- In silico modeling and in vitro evaluation of antidiabetic potential of exopolysaccharides from Brassicaceae root endophytic bacteria.Journal, genetic engineering & biotechnology · 2026Article
- FungalInternational journal of molecular sciences · 2026Article
- Article
- MnM-W-MMGBSA: A Computational Strategy to Improve Relative Binding Free Energies of Protein-Protein Interaction Systems.The journal of physical chemistry. B · 2025Article
- Machine learning guided virtual screening of FDA approved drugs targeting GSK-3β in Alzheimer's disease.Scientific reports · 2025Article
- Computational identification and evaluation of novel PD-L1 inhibitors for cancer immunotherapy.Scientific reports · 2025Article
- A Comparative Molecular Dynamics Study of Food-Derived Compounds as PD-L1 Inhibitors: Insights Across Six Flavonoid Subgroups.Molecules (Basel, Switzerland) · 2025Article
- Advancements in drug discovery: integrating CADD tools and drug repurposing for PD-1/PD-L1 axis inhibition.RSC advances · 2025Article
- Characterizing tertiary lymphoid structures associated single-cell atlas in breast cancer patients.Cancer cell international · 2025Article
- Development of small molecule drugs targeting immune checkpoints.Cancer biology & medicine · 2024Review
- Progress in small-molecule inhibitors targeting PD-L1.RSC medicinal chemistry · 2024Review
- Biooriented Synthesis of Ibuprofen-Clubbed NovelACS omega · 2023Article
- Novel PD-L1-Targeted Phenyl-Pyrazolone Derivatives with Antioxidant Properties.Molecules (Basel, Switzerland) · 2023Article
- Computational Approaches Drive Developments in Immune-Oncology Therapies for PD-1/PD-L1 Immune Checkpoint Inhibitors.International journal of molecular sciences · 2023Review
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug repurposing opens new avenues in cancer therapy. Drug repurposing, or finding new uses for existing drugs, can substantially reduce drug discovery time and costs. Cheminformatics, genetics, and systems biology advances enable repositioning drugs. Clinical usage of PD-1/PD-L1 blocking has been approved because of its efficacy in improving prognosis in select groups. The PD-1/PD-L1 axis was considered to represent a mechanism for tumour evasion of host tumour antigen-specific T-cell immunity in early preclinical research. The expression of PD-L1 in cancer cells causes T lymphocytes to become exhausted by transmitting a co-inhibitory signal. A better understanding of how PD-L1 is regulated in cancer cells could lead to new therapeutic options. In this view, the study was aimed to repurpose the existing FDA-approved drugs as a potential PD-L1 inhibitor through e-Pharmacophore modelling, molecular docking and dynamic simulation. e-Pharmacophore screening retrieved 324 FDA-approved medications with the fitness score ≥ 1. The top 10-docked FDA candidates were compared with IN-35 (Clinical trial candidate) for its interaction pattern with critical amino acid residues. Mirabegron and Indacaterol exhibited a greater affinity for PD-L1 with docking scores of - 9.213 kcal mol
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.