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Asim Dutta
Asim Dutta

PEPCK

Science
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Out of the 6 modulators, our screening in biological relevance study successfully identified two compounds; genistein and THP. However due to the lack of ligand bound crystal structures, it is difficult to predict why THP (a low scoring molecule in our docking study) is an excellent inhibitor in vitro. In conclusion, the in vitro studies of the modulators against R. echinobothrida supports the docking results particularly in case of Genistein.

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Addl disscussions

  • 1. Out of the 6 modulators, our screening in biological relevance study successfully identified two compounds; genistein and THP. However due to the lack of ligand bound crystal structures, it is difficult to predict why THP (a low scoring molecule in our docking study) is an excellent inhibitor in vitro. In conclusion, the in vitro studies of the modulators against R. echinobothrida supports the docking results particularly in case of Genistein.