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United States Department of Agriculture

Agricultural Research Service

Title: Molecular Modeling of Hydrolyzed Fumonisins to Assess Structural Differences

item Dombrink Kurtzman, Mary Ann

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: June 6, 1996
Publication Date: N/A

Technical Abstract: Fumonisins are toxins produced by certain molds found on corn worldwide. Fumonisin B1 (FB1) has been shown to be a potent inhibitor of ceramide synthase and has been implicated in animal diseases. To examine the conformations of the various hydrolyzed fumonisins (HFB1, HFB2, HFB3 and HFB4), structures were generated using the SYBYL molecular modeling program, utilizing both energy minimization and simulated annealing. Each of the HFBs had a distinctive conformation. Data obtained by molecular modeling indicated that HFB1 and HFB3 were more similar to each other than to other analogs, due to the spatial configuration of the hydroxyls on C-3 and C-10. Ability of the different HFBs to inhibit the interaction between HFB1 and a monoclonal anti-HFB1 antibody were of the order of HFB1 > HFB3 > HFB2 > HFB4. These correlations suggest that conformational analysis may assist in comparing reactivity and toxicity of related fumonisins.

Last Modified: 5/5/2015
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