Shape-dependent effects in a series of aromatic nitro compounds acting as mutagenic agents on S. typhimurium TA98.
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.
Caliendo
G
G
Dipartimento di Chimica Farmaceutica e Tossicologica, Universitä degli Studi di Napoli Federico II, Naples (Italy).
Fattorusso
C
C
Greco
G
G
Novellino
E
E
Perissutti
E
E
Santagada
V
V
D008968:Molecular Conformation; D015394:Molecular Structure; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry* / Q000494:pharmacology*; D009574:Nitro Compounds / Q000737:chemistry* / Q000494:pharmacology*; D012044:Regression Analysis; D012486:Salmonella typhimurium / Q000187:drug effects*; D013329:Structure-Activity Relationship
D009153:Mutagens; D009574:Nitro Compounds