Electrochemical detection of atrazine using a zinc methylimidazolate framework with molecular docking insights

There is increased interest on the challenges of health, safety and ecological sustainability posed by herbicide misuse, which highlights the urgent need for the production of an effiecnt and applicable sensor for easy, quick, and user-friendly on-site detection of herbicide residues. In this study, a novel electrochemical sensor was developed using Zinc methylimidazolate synthesized via an environmentally benign method for the detection of atrazine (ATZ), a widely used herbicide and known environmental contaminant. The green-synthesized Zinc methylimidazolate material exhibited excellent electrochemical activity, enabling sensitive and selective detection of ATZ. Complementary molecular docking studies were employed to explore the interaction dynamics between ATZ and the Zinc methylimidazolate framework, revealing a favorable binding affinity that supports the experimental observations. The sensor achieved a detection limit of 1.73 μM, underscoring its potential for real-world monitoring of pesticide residues in aqueous environments. The combined use of experimental and computational approaches provides a comprehensive understanding of the sensing mechanism, while also highlighting the value of sustainable materials in analytical applications. This work positions Zinc methylimidazolate as a promising candidate for the development of next-generation green sensors for environmental surveillance.