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ASDRP New Paper Spotlight in the Njoo Lab: Benchtop NMR spectroscopy enables efficient synthesis of fluorinated anti-inflammatory drugs

Writer's picture: Diego MartinezDiego Martinez

Earlier last month, ten students from ASDRP in the Njoo Lab co-authored a paper in Spectroscopy Journal disclosing the latest work from the Chemistry Department in employing benchtop nuclear magnetic resonance (NMR) spectroscopy for real time and high-throughput reaction condition optimization: “Benchtop 19F Nuclear Magnetic Resonance (NMR) Spectroscopy-Optimized Knorr Pyrazole Synthesis of Celecoxib and Mavacoxib, 3-(Trifluoromethyl) Pyrazolyl Benzenesulfonamides, Non-Steroidal Anti-Inflammatory Drugs (NSAIDs)”. The full paper can now be found online at https://www.mdpi.com/2813-446X/2/4/14 and is listed on Google Scholar, and is part of a Special Issue of Featured Papers in MDPI Spectroscopy J. edited by Prof. Dr. Clemens Burda (Case Western University).


This project highlights one of the latest applications of a longstanding collective interest in redefining NMR spectroscopy as a direct analytical tool in a synthetic laboratory, between Dr. Njoo’s laboratory and Nanalysis Corporation (in Calgary, AB), and builds on prior art from the Njoo Lab using benchtop NMR for deconvolution of complex multicomponent heterocycle-forming cycloaddition reactions (Rosie Chen, et al. ACS Omega 2023), optimization of the chemical synthesis of the anticancer agent carmofur (Xina Wang, et al. Canadian J. Chem. 2023), solvent effects in proton/deuterium transfer in β-ketoester tautomerization (Aditya Udgaonkar and Jeslyn Wu, et al. J. Emerg. Investing. 2022), development of carmofur analogs for SARS-CoV-2 and cancer (Tiffany Gu, et al. BioRXiv 2024) and machine learning based prediction of 19F NMR chemical shifts (Sophia Li, et al. Artificial Intelligence Chem. 2024). 


ASDRP Dr. Njoo Lab Published Paper

In the paper, Chyu and others demonstrate that benchtop fluorine NMR spectroscopy can also be used to rapidly screen hundreds of reaction conditions, including a variety of solvents and catalysts, towards efficient preparation of celecoxib and mavacoxib, which are currently in the clinic as non-steroidal anti-inflammatory drugs (NSAIDs). This workflow was further applied to demonstrate the utility of this NMR-screening approach to identify conditions that avoid formation of an undesired byproduct, and can be easily applied to the synthesis of other fluorinated pyrazole-containing pharmaceutical compounds. Andrew Chyu (Dublin ‘26), Selina Xi (Valley Christian ‘26), Joshua Kim (Valley Christian ‘25), Galen Liu (San Mateo ‘26), Indalina Chan (Leigh ‘25), and alumni Reina Hong (UC Davis), Anushree Marimuthu (University of Washington), Allen Ke (UC Berkeley), Thomas Lavey (UC Irvine), and Arjun Akula (Case Western) led this project over the last year. Congratulations to our student authors!



Njoo Lab Paper on NMR Spectroscopy


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