Water Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water

Sci Rep. 2018 Jul 10;8(1):10400. doi: 10.1038/s41598-018-28546-z.

Abstract

In this study, we demonstrate a method to construct a water-based pharmacophore model which can be utilized in the absence of known ligands. This method utilizes waters found in the binding pocket, sampled through molecular dynamics. Screening of compound databases against this water-based pharmacophore model reveals that this approach can successfully identify known binders to a target protein. The method was tested by enrichment studies of 7 therapeutically important targets and compared favourably to screening-by-docking with Glide. Our results suggest that even without experimentally known binders, pharmacophore models can be generated using molecular dynamics with waters and used for virtual screening.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetylcholinesterase / chemistry
  • Biotin / chemistry
  • Catalytic Domain
  • Enzyme Inhibitors / chemistry
  • High-Throughput Screening Assays*
  • Humans
  • Ligands
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation*
  • Protein Binding
  • Protein Conformation*
  • Receptors, Androgen / chemistry
  • Streptavidin / chemistry
  • User-Computer Interface
  • Water / chemistry*

Substances

  • Enzyme Inhibitors
  • Ligands
  • Receptors, Androgen
  • Water
  • Biotin
  • Streptavidin
  • Acetylcholinesterase