Computational modeling for rational designing of imprinted polymers for herbicides: a review

Herbicides, the most widely used agrochemicals, have high solubility in water which poses threat to aquatic life and human health along with different sources of water. Therefore, selective, simple and reliable methods for detection as well as removal of these contaminants from different matrices are required. Amongst different available techniques, molecular imprinting is being used for selective detection of the target molecule amongst various analytes with the advantages of high sensitivity and low cost of production. To understand the interaction between the reactants and implement the technique on large scale, computational modeling has played a significant role. Molecularly imprinted polymers can be designed for specific detection of an individual or a class of herbicides by simulating and understanding the complex behavior of the system. In this review, the current status of different in silico strategies being used to design molecular imprinted polymers of different herbicides has been presented.