ArticleProceedings of the National Academy of Sciences of the United States of America2014
SERS and MD simulation studies of a kinase inhibitor demonstrate the emergence of a potential drug discovery tool.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 46 citations in OpenAlex.
- Surface-Enhanced Raman Spectroscopy for Biomedical Applications: Recent Advances and Future Challenges.ACS applied materials & interfaces · 2025Review
- Research progress on the relationship between AURKA and tumorigenesis: the neglected nuclear function of AURKA.Annals of medicine · 2024Review
- Surface-Enhanced Raman Spectroscopy at the Interface between Drug Discovery and Personalized Medicine.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Review
- Surface-enhanced Raman spectroscopy for drug discovery: peptide-RNA binding.Analytical and bioanalytical chemistry · 2022Article
- Rapid, Label-free Optical Spectroscopy Platform for Diagnosis of Heparin-Induced Thrombocytopenia.Angewandte Chemie (International ed. in English) · 2020Article
- Shedding Light on the Trehalose-Enabled Mucopermeation of Nanoparticles with Label-Free Raman Spectroscopy.Small (Weinheim an der Bergstrasse, Germany) · 2019Article
- Regioselective synthesis and biological studies of novel 1-aryl-3, 5-bis (het) aryl pyrazole derivatives as potential antiproliferative agents.Molecular and cellular biochemistry · 2017Article
- Using surface enhanced Raman scattering to analyze the interactions of protein receptors with bacterial quorum sensing modulators.ACS nano · 2015Article
Corrections and comments
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Authors and funding
11 authors at 4 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We demonstrate the use of surface-enhanced Raman spectroscopy (SERS) as an excellent tool for identifying the binding site of small molecules on a therapeutically important protein. As an example, we show the specific binding of the common antihypertension drug felodipine to the oncogenic Aurora A kinase protein via hydrogen bonding interactions with Tyr-212 residue to specifically inhibit its activity. Based on SERS studies, molecular docking, molecular dynamics simulation, biochemical assays, and point mutation-based validation, we demonstrate the surface-binding mode of this molecule in two similar hydrophobic pockets in the Aurora A kinase. These binding pockets comprise the same unique hydrophobic patches that may aid in distinguishing human Aurora A versus human Aurora B kinase in vivo. The application of SERS to identify the specific interactions between small molecules and therapeutically important proteins by differentiating competitive and noncompetitive inhibition demonstrates its ability as a complementary technique. We also present felodipine as a specific inhibitor for oncogenic Aurora A kinase. Felodipine retards the rate of tumor progression in a xenografted nude mice model. This study reveals a potential surface pocket that may be useful for developing small molecules by selectively targeting the Aurora family kinases.
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Registered trials
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