ArticleBMC structural biology2001
In silico discovery of novel retinoic acid receptor agonist structures.
Article in BMC structural biology, 2001. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
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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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
10 citing papers in PubMed.
- Article
- A Guide to In Silico Drug Design.Pharmaceutics · 2022Review
- Identification and characterization of a phenyl-thiazolyl-benzoic acid derivative as a novel RAR/RXR agonist.Heliyon · 2019Article
- Docking Screens for Novel Ligands Conferring New Biology.Journal of medicinal chemistry · 2016Review
- Docking and scoring with ICM: the benchmarking results and strategies for improvement.Journal of computer-aided molecular design · 2012Article
- Compound activity prediction using models of binding pockets or ligand properties in 3D.Current topics in medicinal chemistry · 2012Review
- Nuclear receptor engineering based on novel structure activity relationships revealed by farnesyl pyrophosphate.Protein engineering, design & selection : PEDS · 2010Article
- Article
- Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles.Journal of computer-aided molecular design · 2010Article
- Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs.Proceedings of the National Academy of Sciences of the United States of America · 2007Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
Abstract
backgroundSeveral Retinoic Acid Receptors (RAR) agonists have therapeutic activity against a variety of cancer types; however, unacceptable toxicity profiles have hindered the development of drugs. RAR agonists presenting novel structural and chemical features could therefore open new avenues for the discovery of leads against breast, lung and prostate cancer or leukemia.
resultsWe have analysed the induced fit of the active site residues upon binding of a known ligand. The derived binding site models were used to dock over 150,000 molecules in silico (or virtually) to the structure of the receptor with the Internal Coordinates Mechanics (ICM) program. Thirty ligand candidates were tested in vitro.
conclusionsTwo novel agonists resulting from the predicted receptor model were active at 50 nM. One of them displays novel structural features which may translate into the development of new ligands for cancer therapy.
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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.