<br/>      Herbicides are biocidal chemical compounds or biological organisms used to kill weeds on plants. A herbicide works primarily by inhibiting their growth. Herbicides can either be contact, translaminar, or systemic. Contact herbicides are not taken up into the plant tissue and protect only the plant where the spray is deposited. Translaminar herbicides redistribute the herbicide from the upper, sprayed leaf surface to the lower, unsprayed surface. Systemic herbicides are taken up and redistributed through the xylem. Few herbicides move to all parts of a plant. Some are locally systemic, and some move upwardly. Most herbicides can be bought in either the solid or a liquid form. Examples of herbicides are Glyphosate, Atrazine, Dicamba, Trifluralin, Beacon, Pinnacle, Harmony, etc.<br/>      Herbicide residues have been found on food for human consumption, mostly from post-harvest treatments. The goal of this research is to take known herbicides and, using molecular modeling, modify these molecules in order to identify herbicides with more potent weed killing abilities but with reduced environmental impact. If successful, this could have a huge effect on the productivity of crops. Since Arkansas is a large agriculture state, this should have a great impact on the economy of Arkansas. We will use the parameters computed in the quantum mechanical molecular modeling, along with the known binding affinities (IC<sub>50</sub>) and toxicology data found in the literature, to model these biological properties. The technique will be to use the trained data set from the AI program to predict the binding affinity and toxicity of new, modified herbicides. We will make approximately 200+ modifications to the known herbicides. This should provide several molecules that will have superior “weed-killing” properties but with much less environmental toxicity.

Design of new, and environmentally safe herbicides using AI and molecular modeling

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