Comparative molecular field analysis of non-steroidal aromatase inhibitors related to fadrozole

J Comput Aided Mol Des. 1996 Feb;10(1):74-82. doi: 10.1007/BF00124467.

Abstract

A series of non-steroidal inhibitors of aromatase, structurally related to fadrozole (2), was investigated with the aim of developing a 3D QSAR model using the Comparative Molecular Field Analysis (CoMFA) technique. The alignment of the molecules was performed following two approaches (atom-by-atom and field fit), both starting from an initial hypothesis of superimposition of fadrozole to a steroidal inhibitor (3). From a number of CoMFA models built with different characteristics, one was recognized as the most statistically relevant; this one is discussed in detail. The features of the 3D QSAR model are consistent with those of other 3D and QSAR models of aromatase and its inhibitors.

Publication types

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

MeSH terms

  • Aromatase Inhibitors*
  • Computer Simulation
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology
  • Fadrozole / chemistry*
  • Fadrozole / pharmacology
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Structure-Activity Relationship

Substances

  • Aromatase Inhibitors
  • Enzyme Inhibitors
  • Fadrozole