@article{bibcite_656,
  keywords = {docking, Drug Discovery, epitranscriptomics, m7G writer, enzymatic assay, MD simulation},
  author = {F. Nai and M.P. Flores-Espinoza and A. Invernizzi and P. A. Vargas-Rosales and O. Bobileva and M. Herok and A. Caflisch},
  title = {Small-molecule inhibitors of the m7G-RNA writer METTL1},
  abstract = {<p>We discovered the first inhibitors of the m7G-RNA writer METTL1 by high-throughput docking and an enzymatic assay based on luminescence. Eleven compounds, which belong to three different chemotypes, show inhibitory activity in the range 40-300uM Two adenine derivatives identified by docking have very favorable ligand efficiency of 0.34 and 0.31 kcal/mol per non-hydrogen atom, respectively. Molecular dynamics simulations provide evidence that the inhibitors compete with the binding of the cosubstrate S-adenosylmethionine to METTL1. We also present a soakable crystal form that was used to determine the structure of the complex of METTL1 with sinefungin at a resolution of 1.85A.</p>},
  year = {2023},
  journal = {ACS Bio \& Med Chem Au},
  volume = {4},
  pages = {100-110},
  month = {2023 Dec 12},
  url = {https://pubs.acs.org/doi/full/10.1021/acsbiomedchemau.3c00030},
  doi = {10.1021/acsbiomedchemau.3c00030},
  language = {eng},
}