Structure-Based Drug Design of Potent Pyrazole Derivatives against Rhinovirus Replication

J Med Chem. 2018 Sep 27;61(18):8402-8416. doi: 10.1021/acs.jmedchem.8b00931. Epub 2018 Sep 7.

Abstract

Rhinoviruses (RVs) have been linked to exacerbations of many pulmonary diseases, thus increasing morbidity and/or mortality in subjects at risk. Unfortunately, the wide variety of RV genotypes constitutes a major hindrance for the development of Rhinovirus replication inhibitors. In the current investigation, we have developed a novel series of pyrazole derivatives that potently inhibit the Rhinovirus replication. Compounds 10e and 10h behave as early stage inhibitors of Rhinovirus infection with a broad-spectrum activity against RV-A and RV-B species (EC50 < 0.1 μM). We also evaluate the dynamics of the emerging resistance of these promising compounds and their in vitro genotoxicity. Molecular docking experiments shed light on the pharmacophoric elements interacting with residues of the drug-binding pocket.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Antiviral Agents / chemistry*
  • Antiviral Agents / pharmacology*
  • Drug Design*
  • Enterovirus Infections / drug therapy*
  • Enterovirus Infections / virology
  • HeLa Cells
  • Humans
  • Male
  • Micronucleus Tests
  • Models, Molecular
  • Molecular Structure
  • Protein Conformation
  • Pyrazoles / chemistry*
  • Rats
  • Rats, Sprague-Dawley
  • Rhinovirus / drug effects*
  • Rhinovirus / genetics
  • Structure-Activity Relationship
  • Virus Replication / drug effects*

Substances

  • Antiviral Agents
  • Pyrazoles