Computational Aided Acetaminophen – Phthalic Acid Molecularly Imprinted Polymer Design for Analytical Determination of Known and New Developed Recreational Drugs
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Computational Aided Acetaminophen – Phthalic Acid Molecularly Imprinted Polymer Design for Analytical Determination of Known and New Developed Recreational DrugsAuthor(s)
Date
2020-04-21Citation
Paredes-Ramos, M., Sabín-López, A., Peña-García, J., Pérez-Sánchez, H., López-Vilariño, J.M., Sastre de Vicente, M.E., 2020. Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs. Journal of Molecular Graphics and Modelling 100, 107627. https://doi.org/10.1016/j.jmgm.2020.107627
Abstract
[Abstract] In recent times, abuse drug consumption rates have been increasing. In addition, authorities have detected a trend in the development of new substances expressly created to avoid legislation. These novel psychoactive substances (NPS) are non-registered formulations, closely chemically related to outlawed ones to maintain the same psychotropic effects while circumventing legal restrictions. This issue arises enormous social, sanitary, and road safety problems since there is no way to detect nor quantify these non-registered substances. The aim of this work is the development of a high selective material able to pre-concentrate and detect NPS. On that account, molecularly imprinted polymers (MIPs) designed with an imprinted cavity that matches the cathinones structural shape were proposed to detect both conventional and new cathinone derived recreational drugs. The increasing number of illicit drug modifications that is being reported requires developing a receptor valid for not only known molecules but also for incoming ones; thus, a virtual procedure must be carried out to take a step forward towards future modifications. Accordingly, a computational MIP design is proposed as the most appropriated method to effectively design this receptor. By means of molecular dynamics and molecular docking, several combinations are studied regarding their pre-polymerization complex stability but also their rebinding capacity against the proposed analytes. Hence, a phthalic acid – acetaminophen MIP is selected as the most well-suited receptor, valid for current and forthcoming cathinone recreational drugs.
Keywords
Computational aided design (CAD)
Dynamic simulation
Molecularly imprinted polymer (MIP)
Cathinone
Bath salts
Dynamic simulation
Molecularly imprinted polymer (MIP)
Cathinone
Bath salts
Description
This is a manuscript version of the article.
Editor version
Rights
Atribución-NoComercial-SinDerivadas 4.0 Internacional
ISSN
1093-3263