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TitleDNA-Encoded Library Screen Identifies Novel Series of Respiratory Syncytial Virus Polymerase Inhibitors.
Journal, issue, pagesJ Med Chem, Vol. 68, Issue 6, Page 6407-6430, Year 2025
Publish dateMar 27, 2025
AuthorsSean M Carney / Sandrine Grosse / Yanting Yin / Minh T Tran / Jay H Kalin / Edgar Jacoby / Amy Fung / Nicholas Simmons / Xiaoming Xie / Anusarka Bhaumik / Rodrigo J Carbajo / Madison Piassek / Robyn Miller / Lili Hu / Cynthia Lemmens / Ferdinand H Lutter / Serge Pieters / Geert Rombouts / Irene Vetrano / Daniel Oehlrich / Sonia Tomaso / Kate Lozada / Miguel Osorio Garcia / Brandon Anson / Suzanne De Bruyn / Constance Smith-Monroy / Jean-Marc Neefs / Nádia Conceição-Neto / Bart Kesteleyn / Roberto Fino / Bart Stoops / Herman van Vlijmen / Aaron N Patrick / Xiaodi Yu / Victoria Wong / Daniel J Krosky / Pravien Abeywickrema / Rodrigo F Ortiz-Meoz / Stephen W Mason / Zhinan Jin / Sujata Sharma / Tim H M Jonckers /
PubMed AbstractRespiratory syncytial virus (RSV) remains a public health burden due to unmet therapeutic needs. We recently reported the discovery of a non-nucleoside inhibitor of the RSV polymerase and ...Respiratory syncytial virus (RSV) remains a public health burden due to unmet therapeutic needs. We recently reported the discovery of a non-nucleoside inhibitor of the RSV polymerase and characterized its binding to a novel pocket within the capping domain of the polymerase. Here, we describe our strategy to diversify the chemical matter targeting this site by screening our DNA-encoded chemical libraries, leading to the discovery of a novel and potent series of molecules that inhibits RSV polymerase's biochemical activity, as well as its viral replication in cells. Structural analysis via cryo-EM revealed novel contacts made within the capping domain binding pocket. By leveraging these structural insights for preliminary SAR exploration, we generated analogues for which potency and metabolic stability were improved more than 60- and 40-fold, respectively, over the initial hit. This work provides a path forward for further advanced SAR exploration and development of therapeutics against RSV.
External linksJ Med Chem / PubMed:40042938
MethodsEM (single particle)
Resolution2.72 - 2.79 Å
Structure data

47927

9ecv

EMDB-47927, PDB-9ecv:
CryoEM Structure Of Respiratory Syncytial Virus Polymerase in complex with Novel Non-Nucleoside Inhibitor Compound 16
Method: EM (single particle) / Resolution: 2.79 Å

47931

9ed2

EMDB-47931, PDB-9ed2:
CryoEM map of Respiratory Syncytial Virus Polymerase with Non-Nucleoside Inhibitor compound 21
Method: EM (single particle) / Resolution: 2.72 Å

Chemicals

ChemComp-HOH:
WATER

Source
  • human respiratory syncytial virus
  • synthetic construct (others)
KeywordsVIRAL PROTEIN / TRANSFERASE/INHIBITOR / Non-Nucleoside Inhibitor / complex / Polymerase / RSV / TRANSFERASE-INHIBITOR complex / VIRAL PROTEIN/INHIBITOR / VIRAL PROTEIN-INHIBITOR complex

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