Document Type : Mini-reviews
Authors
1
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Egyptian Russian University, Badr City, 11829, Cairo, Egypt
2
Department of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Sohag University, Sohag 82524, Egypt
3
Department of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt
4
Analytical Chemistry Department, Faculty of Pharmacy, Suez Canal University, Ismailia, 41522, Egypt.
Abstract
Electrochemical sensors are situated as effective tools for the sensitive and selective determination of several heavy metal traces, pesticides, and a vast diversity of pharmaceuticals in different matrices. The development of advanced electrochemical sensors requires the collaboration of all scientific knowledge especially; computational chemistry, mathematics, and classical and quantum physics. This interdisciplinary in analytical chemistry made it possible to get benefits from molecular modeling, and simulations to develop more selective and sensitive electro-analytical platforms with lowered cost, time, and effort. Recently, the optimization of sensor design was more practical and robust in the light of computational simulation techniques such as molecular docking, dynamics simulation, and quantum calculations.
Molecular modeling approaches (MMA) enabled the analyst to explore unrelenting molecular systems ranging from small chemical systems to massive biological molecules and material assemblies in the fields of computational chemistry. Furthermore, MAA has been recently used in the optimization of the design of different electrochemical sensors. Thus, in this review, we went over the different applications of MMA and demonstrate these techniques on both the molecular and quantum levels. Moreover, we focused on the benefits of bringing such innovative techniques to the field of electro-analytical chemistry and highlighted some of the recently reported electrochemical sensors.
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