MODELING OF MOLECULAR MUTAGENICITY WITH COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) - STRUCTURAL AND ELECTRONIC-PROPERTIES OF MX COMPOUNDSRELATED TO TA100 MUTAGENICITY
A. Poso et al., MODELING OF MOLECULAR MUTAGENICITY WITH COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) - STRUCTURAL AND ELECTRONIC-PROPERTIES OF MX COMPOUNDSRELATED TO TA100 MUTAGENICITY, Journal of molecular structure. Theochem, 110(3), 1994, pp. 255-260
Based on comparative molecular field analysis (CoMFA), a quantitative
structure-activity relationship (QSAR) model for the TA100 mutagenicit
y of 21 chlorinated hydroxyfuranones including mutagen-X (MX), one of
the strongest bacterial mutagens, is presented. The electronic and str
uctural properties of the chlorofuranones were calculated using the se
miempirical AM1 method. The results indicate that the steric propertie
s of MX compounds, with their electron-accepting ability, explain thei
r mutagenic activity almost completely.