Sensing 6-Mercaptopurine with a Thiophene-carbazole Copolymer Matrix: A First Principles Approach
J. Environ. Nanotechnol., Volume 13, No 2 (2024) pp. 31-36
Abstract
This study discusses the impact of cytostatic drugs, particularly 6-mercaptopurine(6-MP), as emerging pollutants in aquatic ecosystems. Computational analyses using Density Functional Theory analyzed the electronic properties and adsorption behavior of the 3-methoxy thiophene (3-MeOTH) monomer matrix and the 3-methoxy thiophene(3-MeOTH)–n-vinyl carbazole (NVK) copolymer matrix in the presence of 6-MP. Results indicate that 6-MP is adsorbed on the matrices of 3-MeOTH polymer and 3-MeOTH-NVK copolymer with weak Van der Waal forces as indicated by negative adsorption energy and a significant charge transfer. Additionally, 6-MP shows notable sensitivities with both matrices, with 3-MeOTH-NVK demonstrating a 37.8% higher sensitivity compared to 3-MeOTH polymer. Enhanced conductance and peak amplitude enhancements in the presence of 6-MP suggest the potential of these materials for drug sensing applications.
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