Submitted to: Bulletin of Environmental Contamination and Toxicology
Publication Type: Peer reviewed journal
Publication Acceptance Date: 9/24/1996
Publication Date: N/A
Citation: Interpretive Summary: Fumonisins B1, B2, B3, and B4 are toxic chemicals called mycotoxins that are produced by certain fungi that infect feed grains. Ingestion of fumonisin-contaminated grains results in a number of toxicity problems in animals and humans, ranging from serious destruction of the white matter in certain parts of the brain in horses and rabbits, kidney and liver damage in sheep, heart damage in rats, and fluid accumulation in the lungs of pigs. There is only one effect of fumonisins at the subcellular level that is now known: the inhibition of some key enzymes necessary for proper utilization of fatty substances in the cell. Researchers have determined the total chemical structure of fumonisins B1 and B2. In this present work, computer modeling of the new structures of fumonisins B1 and B2 was used to better understand the overall shape and electronic properties of these chemicals. These findings may lead to a better understanding of how the fumonisins cause toxicity in animals.
Technical Abstract: Molecular modeling of the complete stereochemical structure of fumoninsins B1 and B2 is reported. This is the first report of the molecular models of the complete stereochemical structures of fumonisins B1 and B2. The research was conducted to determine the overall shape and electronic properties of these two fumonisins. These studies contribute important knowledge concerning the stereomodels including the shape and electronic properties of fumonisins B1 and B2. The studies show that these fumonisins form a cage with the backbone and two tricarballylic acid side chains, they are globular molecules and the surface is hydrophobic. These molecules may affect metal ion binding.