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Simulation ResultsΒΆ

As an example of the utility of BioTRaNS, we show below the biochemical reaction networks for selected individual and mixtures of volatile organic compounds (VOCs). These results illustrate the interlinking of pathways, the generation of reactive intermediates, and the utility of the methodology for the elucidation of chemical and biochemical mechanisms.

To generate the results below, only selected agents (vEnzs and vAgnts) were used in the simulations.

Chemicals are highlighted as follows: starting chemicals (blue, ellipse, solid); epoxides (brown, box, dashed); acid chlorides (orange, box, solid); radicals (red, octagon, solid); Fe-O-substrate complexes (magenta, ellipse, dashed), carbocations (salmon, ellipse, dashed).

BioTRaNS-generated biotransformation pathways for trichloroethylene (TCE):

_images/brnm_tce.png

BioTRaNS-generated biotransformation pathways for a mixture of trichloroethylene (TCE), perchloroethylene (Perc), methyl chloroform (MC), and Chloroform (CHCl3):

_images/brnm_mixture.png

BioTRaNS-generated mechanism-based pathways for the oxidation of TCE by Cytochrome P450 (a) and a more comprehensive biotransformation pathways of TCE, Perc, MC, and CHCl3 (b):

_images/brnm_mechanism.png