There is an immense interest among the researchers to identify new herbicides which are effective against the
herbs without affecting the environment. In this work, photosynthetic pigments are used as the ligands to predict their
herbicidal activity. The enzyme 5-enolpyruvylshikimate-3-phosphate (EPSP) synthase is a good target for the herbicides.
Homology modeling of the target enzyme is done using Modeler 9.11 and the model is validated. Docking studies were
performed with AutoDock Vina algorithm to predict the binding of the natural pigments such as β-carotene, chlorophyll a,
chlorophyll b, phycoerythrin and phycocyanin to the target. β-carotene, phycoerythrin and phycocyanin have higher
binding energies indicating the herbicidal activity of the pigments. This work reports a procedure to screen herbicides
with computational molecular approach. These pigments will serve as potential bioherbicides in the future.
Keywords: Chlorophyll, herbicides, phycocyanin, phycoerythrin.
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