Siloxyl radical initiated HCN polymerization: computation of N-heterocycles formation and surface passivation
Abstract
A novel series of non-ATP-competitive MK2 inhibitors based on a furan-2-carboxyamide scaffold was discovered through high-throughput screening using the affinity selection-mass spectrometry-based Automated Ligand Identification System platform. Medicinal chemistry efforts optimized the initial screening hit to leadlike compounds with significant improvements in biochemical and cellular potencies, while maintaining excellent kinase selectivity and in vitro pharmacokinetic properties. Biophysical and biochemical studies confirmed the unique non-ATP-competitive binding mode of this series and suggested that highly selective inhibitors of MK2 should be feasible by targeting the outside ATP pocket. © 2011 American Chemical Society.
Publication Title
Monthly Notices of the Royal Astronomical Society
Recommended Citation
Huang, X., Shipps, G., Cheng, C., Spacciapoli, P., Zhang, X., McCoy, M., Wyss, D., Yang, X., Achab, A., Soucy, K., Montavon, D., Murphy, D., & Whitehurst, C. (2022). Siloxyl radical initiated HCN polymerization: computation of N-heterocycles formation and surface passivation. Monthly Notices of the Royal Astronomical Society, 512 (2), 1629-1638. https://doi.org/10.1093/mnras/stac271
