Shape-dependent effects in a series of aromatic nitro compounds acting as mutagenic agents on S. typhimurium TA98

SAR QSAR Environ Res. 1995;4(1):21-7. doi: 10.1080/10629369508234011.

Abstract

The steric properties modulating the mutagenic activity on S. typhimurium TA98 of a set of nitroaromatic compounds have been investigated using the CoMFA method. In addition to steric probe-ligand interaction energies, the overall lipophilicity and the energy of the lowest occupied molecular orbital have been employed as molecular descriptors.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Conformation
  • Molecular Structure
  • Mutagenicity Tests
  • Mutagens / chemistry*
  • Mutagens / pharmacology*
  • Nitro Compounds / chemistry*
  • Nitro Compounds / pharmacology*
  • Regression Analysis
  • Salmonella typhimurium / drug effects*
  • Structure-Activity Relationship

Substances

  • Mutagens
  • Nitro Compounds