Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands

J Comput Aided Mol Des. 1992 Dec;6(6):553-68. doi: 10.1007/BF00126214.

Abstract

Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to correlate the affinities of several antagonists towards CCK-A receptors with their steric and electrostatic fields. In this publication, we describe, for the first time, a field-fit operation as an alignment technique. These results could serve as a guide for the design of new non-peptide antagonists.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Animals
  • Benzodiazepines / chemistry
  • Benzodiazepines / pharmacology
  • Drug Design*
  • Electrochemistry
  • Glutamates / chemistry
  • Glutamates / pharmacology
  • In Vitro Techniques
  • Ligands
  • Models, Molecular
  • Molecular Conformation
  • Molecular Sequence Data
  • Molecular Structure
  • Rats
  • Receptors, Cholecystokinin / antagonists & inhibitors*
  • Tetragastrin / chemistry
  • Tetragastrin / pharmacology
  • Thermodynamics

Substances

  • Glutamates
  • Ligands
  • Receptors, Cholecystokinin
  • Tetragastrin
  • Benzodiazepines