MODELING OF MOLECULAR MUTAGENICITY WITH COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) - STRUCTURAL AND ELECTRONIC-PROPERTIES OF MX COMPOUNDSRELATED TO TA100 MUTAGENICITY

Authors
POSO A TUPPURAINEN K GYNTHER J
Citation
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
Citations number
27
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
110
Issue
3
Year of publication
1994
Pages
255 - 260
Database
ISI
SICI code
0166-1280(1994)110:3<255:MOMMWC>2.0.ZU;2-1
Abstract
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.