Atrazine, a broadleaf weed herbicide, targets photosystem II (PSII) by competing with plastoquinone (PQ) at the QB binding site. Upon binding, atrazine prevents electron transfer from the QA site, which inhibits natural photosynthesis via accumulation of electrons that cause oxidative damage to PSII and, ultimately, the death of the leaf. Despite the negative environmental impacts associated with its widespread use, atrazine remains the most common herbicide for maize and sorghum crops in the United States. While current efforts have been focused on determining molecular interactions that lead to PQ binding, the interactions responsible for herbicide binding and stabilization in the QB site remain poorly understood. In this work, we aim to minimize the negative environmental consequences arising from atrazine usage via rational design of alternative herbicides that target the electron accepting site of PSII. We have developed a computational methodology to screen organic molecules that competitively bind in the QB site, and we compare the binding sites of these ligands to those of PQ and atrazine.

Towards the rational design of alternative, eco-friendly herbicides targeting PSII

255th National Meeting (2018)

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