Computational analysis of molecularly imprinted polymers for selective detection of pesticides | |
| Author | Madala, Sanjay |
| Call Number | AIT Thesis no.FI-22-03 |
| Subject(s) | Pesticides--Analysis Imprinted polymers Molecular imprinting |
| Note | A thesis submitted in partial fulfillment of the requirements for the degree of Master of Science in Food Innovation Nutrition and Health |
| Publisher | Asian Institute of Technology |
| Abstract | Pesticides are the major contaminants in the food samples and detecting them efficiently is the first step that must be done in the process of their elimination. There are many such detection methods currently in use, but almost all of them either produce low accuracy results or would require laborious process and time to give better results. Electrochemical sensors with molecularly imprinted polymers bring out better results in a very short time and do not need any long procedures. This makes them usable on the go. Various polymers are being researched for their sensitive detection of pesticides in the samples. This current study proposed a way to screen two different polymers, polydopamine and polynorepinephrine, for their selectivity and efficiency in detection of pesticides, diuron, chlorpyrifos and paraquat. Molecular dynamic simulations were used to obtain the polymer-pesticide interactions and analyze them. The primary stage of study involves the modeling, optimizing and pre-processing of the 3-dimensional structures that were to be simulated. The initial simulation involved the analysis of the system containing a polymer and a single pesticide in water. This proved that both the polymers were able to form interactions with diuron and chlorpyrifos but not with paraquat. The difference in polarity and water solubility of the molecules were the reasons for the differences in interactions between PDA and PNE. In the succeeding simulations oligomers were simulated along with pesticide mixture (diuron and chlorpyrifos). These simulations gave out new interactions formed between both the pesticides which changed or effected the interactions between each pesticide with the polymer. The final outcome from both the simulations proved that both polymers had different interactions with change in the parameters and the type of molecules present but as an overall conclusion can be effectively used as molecularly imprinted polymers for effective detection of pesticides. The end result from this work has its application for developing electro chemical sensors with MIP for the detection of pesticides in various samples like food and water. |
| Year | 2022 |
| Type | Thesis |
| School | School of Environment, Resources, and Development (SERD) |
| Department | Department of Food, Agriculture and Natural Resources (Former title: Department of Food Agriculture, and BioResources (DFAB)) |
| Academic Program/FoS | Food Innovation, Nutrition and Health (FI) |
| Chairperson(s) | Loc Thai Nguyen |
| Examination Committee(s) | Anal, Anil Kumar;Salin, Krishna R. |
| Degree | Thesis (M. Sc.) - Asian Institute of Technology, 2022 |