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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Screening of Photosynthetic Pigments for Herbicidal Activity with a New Computational Molecular Approach

Author(s): R. Navanietha Krishnaraj, Saravanan Chandran, Parimal Pal and Sheela Berchmans

Volume 16, Issue 10, 2013

Page: [777 - 781] Pages: 5

DOI: 10.2174/13862073113169990047

Price: $65


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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