In vitro and in silico evaluation of twelve newly-synthesized 1-acetamide-5-methoxy-2-oxindoles as 5-Ht₇ receptor ligands

Bioorg Med Chem Lett. 2015 Apr 1;25(7):1580-5. doi: 10.1016/j.bmcl.2015.02.008. Epub 2015 Feb 13.

Abstract

Based on in vitro studies of twelve newly-synthesized 1-acetamide-5-methoxy-2-oxindoles as 5-Ht7 receptor ligands, Structure Affinity Relationship (SAR) and Quantitative Structure Affinity Relationship model (QSAR) are provided. Also, a ligand-based pharmacophore model is proposed through molecular docking techniques and Nucleus Independent Chemical Shift DFT calculations (NICS).

Keywords: 2-Oxindoles; Docking; NICS; Pharmacophore model; Serotonin.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetamides / chemical synthesis
  • Acetamides / chemistry
  • Acetamides / pharmacology*
  • Dose-Response Relationship, Drug
  • Humans
  • Indoles / chemical synthesis
  • Indoles / chemistry
  • Indoles / pharmacology*
  • Ligands
  • Molecular Docking Simulation*
  • Molecular Structure
  • Quantum Theory
  • Receptors, Serotonin / metabolism*
  • Structure-Activity Relationship

Substances

  • Acetamides
  • Indoles
  • Ligands
  • Receptors, Serotonin
  • serotonin 7 receptor