From Substrate to Fragments to Inhibitor Active In Vivo against Staphylococcus aureus

ACS Infect Dis. 2020 Mar 13;6(3):422-435. doi: 10.1021/acsinfecdis.9b00368. Epub 2020 Feb 14.

Abstract

Antibiotic resistance is a worldwide threat due to the decreasing supply of new antimicrobials. Novel targets and innovative strategies are urgently needed to generate pathbreaking drug compounds. NAD kinase (NADK) is essential for growth in most bacteria, as it supports critical metabolic pathways. Here, we report the discovery of a new class of antibacterials that targets bacterial NADK. We generated a series of small synthetic adenine derivatives to screen those harboring promising substituents in order to guide efficient fragment linking. This led to NKI1, a new lead compound inhibiting NADK that showed in vitro bactericidal activity against Staphylococcus aureus. In a murine model of infection, NKI1 restricted survival of the bacteria, including methicillin-resistant S. aureus. Collectively, these findings identify bacterial NADK as a potential drug target and NKI1 as a lead compound in the treatment of staphylococcal infections.

Keywords: MRSA; adenosine derivative; antibacterial compound; bacterial NAD kinase; staphylococci.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenine / chemistry
  • Adenine / pharmacology
  • Animals
  • Anti-Bacterial Agents / pharmacology*
  • Binding Sites
  • Cell Line
  • Crystallography, X-Ray
  • Female
  • Humans
  • Methicillin-Resistant Staphylococcus aureus / drug effects
  • Mice
  • Mice, Inbred BALB C
  • Microbial Sensitivity Tests
  • Phosphotransferases (Alcohol Group Acceptor) / antagonists & inhibitors*
  • Small Molecule Libraries
  • Staphylococcal Infections / drug therapy*
  • Staphylococcus aureus / drug effects*
  • Staphylococcus aureus / enzymology
  • Structure-Activity Relationship

Substances

  • Anti-Bacterial Agents
  • Small Molecule Libraries
  • Phosphotransferases (Alcohol Group Acceptor)
  • NAD kinase
  • Adenine