ArticleMolecular diversity2023
High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases.
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 7 papers.
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Who cites it
7 citing papers in PubMed, 24 citations in OpenAlex.
- Computational Analysis of Balanites aegyptiaca Phytochemicals as Inhibitors of Human Pancreatic α-Amylase.Chemistry & biodiversity · 2026Article
- Exploiting potential molecular compounds for treating testicular seminoma by targeting immune related genes.Cell communication and signaling : CCS · 2024Article
- Inflammation, Autoimmunity and Neurodegenerative Diseases, Therapeutics and Beyond.Current neuropharmacology · 2024Article
- Identification of cholinesterases inhibitors from flavonoids derivatives for possible treatment of Alzheimer's disease:Current research in structural biology · 2024Article
- Translational vaccinomics and structural filtration algorithm to device multiepitope vaccine for catastrophic monkeypox virus.Computers in biology and medicine · 2023Article
- Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection.Structural chemistry · 2022Article
- Exploring actinomycetes natural products to identify potential multi-target inhibitors against3 Biotech · 2022Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Immunotherapy is widely used to treat various cancers, and the drugs used are called immune checkpoint (ICP) inhibitors. Overexpression of immune cell checkpoints is reported for other human diseases such as acute infections (malaria), chronic viral infection (HIV, hepatitis B virus, TB infections), allergy, asthma, neurodegeneration, and autoimmune diseases. Some mAbs (monoclonal antibodies) are available against ICPs, but they have side effects. Small molecule seems to be safer in comparison with mAbs. Three independent small-molecule inhibitor libraries consisting of 9466 compounds were screened against seven immune cell checkpoints by applying high-throughput virtual screening approach. A total of 13 ICP inhibitors were finalized based on docking, MM-GBSA scores, and ADME properties. Six compounds were selected for MD simulation, and then, rutin hydrate (targeting all seven immune cell checkpoints), amikacin hydrate (targeting six), and 6-hydroxyluteolin (targeting three) were found to be the best immune cell checkpoint inhibitors. These three potential inhibitors have shown the potential to activate human immune cells and thus may control the spread of human lifestyle or infectious diseases. Proposed inhibitors warrant the in vitro and in vivo validation to develop it as an immunotherapeutic.
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