Using Molecular Dynamics Simulations to Explore Mechanisms of Conveying Resistance to Cellulose Biosynthesis Inhibitors by Selective Mutatations

作物保护化学品在农业中对提高作物产量和质量至关重要，因此不断**需要更有效、更有选择性和对环境无害的新型活性化学品，这样它们就不会对环境或人类健康产生**负面的脱靶效应。纤维素生物合成抑制剂（cbi）作为除草剂具有重要意义，因为它们破坏纤维素的产生，从而抑制生长，因为纤维素是植物细胞壁的主要成分。在这个合作项目中，安大略省农业科技公司Frontier Agri-Science Inc.和Hendrick de Haan教授(UOIT)**提议进一步开发和完善纤维素合酶蛋白的3D结构，并对已知的CBIs与蛋白质相互作用进行模拟。Frontier Agri-Science开发的点突变随后将被实施，这样**比较野生型和突变蛋白可以深入了解对CBIs的抗性传递机制。通过这些突变的选择性抗性将允许选择性抗性，这样CBIs可以用来控制除所需作物外的所有植物的生长。这项研究可以显著促进目标作物的生产，从而提高产量，从而不仅在扩大前沿农业科学方面，而且在安大略省的农业部门带来显著的经济效益。

Crop protection chemicals are essential in agriculture to enhance the production and quality of crops and there is a continuous**need for new active chemicals that are more effective, selective, and environmentally benign such that they do not possess**negative off-target effects on the environment or human health. Cellulose Biosynthesis Inhibitors (CBIs) are of significant interest**as herbicides since they disrupt cellulose production, thus inhibiting growth since cellulose is the major component of plant cell**walls. In this collaborative project, Frontier Agri-Science Inc., an Ontario agri-tech company and Prof. Hendrick de Haan (UOIT)**are proposing to further develop and refine a 3D structure for a cellulose synthase protein and to perform simulations of known**CBIs interacting with the protein. Point mutations that have developed by Frontier Agri-Science will then be implemented such that**comparison between the wild-type and mutated proteins can give insight into the mechanisms of conveying resistance to CBIs.**Selective resistance via these mutations will allow for selective resistance such that CBIs can be used to control the growth of all**plants except the desired crop. This research could significantly advance the production of target crops for increased yield and**thus convey significant economic benefit in not only expanding Frontier Agri-Science but to the agricultural sector of Ontario.