A CASE-SAR (computer automated structure evaluation - structure-activity relationship) study of mammalian hepatic azoreduction

Journal Article · Fri Jan 01 00:00:00 EST 1988 · Journal of Toxicology and Environmental Health; (USA)

OSTI ID:5257368

Newsnow, S; Bergman, H; Bryant, B; Helton, S; Richard, A

A group of 36 aryl azo dyes were examined for their ability to be reduced by rat liver microsomal azoreductase. This group of azo dyes features a variety of substituents, including sulfonic acid, phenol, nitro, amide, and methyl functionalities on phenyl, {alpha}-naphthyl, and {beta}-naphthyl rings. Reduction rates for each dye were obtained using a spectrophotometric method and anaerobic incubation conditions. These rates ranged from 0 to 7.35 nmol dye reduced/min {times} mg protein. The reduction rates and dye structures provided the data for a CASE-SAR (computer automated structure evaluation - structure-activity relationship) fragment analysis, and three major structure fragments associated with the ability of this group of azo dyes to be reduced were identified. The three CASE fragments correctly label 92% of the azo dye structures as active or inactive and may be useful in future predictions of the ability of azo dyes to undergo reduction by rat liver azoreductase.

• OSTI ID: 5257368
• Journal Information: Journal of Toxicology and Environmental Health; (USA), Vol. 24:4; ISSN 0098-4108
• Country of Publication: United States
• Language: English

Related Subjects

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
AZO DYES
REDUCTION
OXIDOREDUCTASES
ENZYME ACTIVITY
BIOLOGICAL FUNCTIONS
COMPUTERIZED SIMULATION
LIVER
MICROSOMES
RATS
STRUCTURE-ACTIVITY RELATIONSHIPS
ANIMALS
AZO COMPOUNDS
BODY
CELL CONSTITUENTS
CHEMICAL REACTIONS
DIGESTIVE SYSTEM
DYES
ENZYMES
FUNCTIONS
GLANDS
MAMMALS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANOIDS
ORGANS
RIBOSOMES
RODENTS
SIMULATION
VERTEBRATES
560300* - Chemicals Metabolism & Toxicology