Dr. Guzman Gil-Ramirez Profile

Dr. Guzman Gil-Ramirez

at Univ. of Lincoln

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Publications (2)

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Proceedings Article | 22 May 2023 Poster + Paper

Computation study for the synthesis of carbazole based molecularly imprinted polymers for the analysis of synthetic cannabinoids

Mohammad Baqer, Guzman Gil-Ramirez, Jose Gonzalez-Rodriguez

Proceedings Volume 12327, 123271N (2023) https://doi.org/10.1117/12.2665676

KEYWORDS: Polymers, Chemistry, Psychoactive substances, Forensic science, Computer simulations

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There is an increasing need for the development of instrumentation and approaches for fast identification for novel psychoactive substances (NPS). Most NPS have an ambiguous legal status and are often sold in the form of healthy herbs to the public. Up until December 2021, synthetic cannabinoids (SC) constituted 29% of the known NPS, according to the United Nations office on drugs and crime. Various instrumentation and methods are well-known to identify these drugs, however they are mainly benchtop instruments difficult to be taken to the crime scene. The increasing use of molecularly imprinted polymers (MIPs) in forensic science and the need for portable instruments have been paired in previous research from our group to design small sensors for identification of different molecules of forensic interest. Computational calculations are produced to study the electronic binding energies between polymer and template (NPS). This study was developed by using the density functional theory (DFT) with the B3LYP/6-31G level to calculate the electronic binding energies. The template used in the calculations was the synthetic cannabinoid Apinaca (AKB-48). Carbazole was the monomer found to be the best for the synthesis of the MIP. Our present work presents the computational design of the polymers and the results achieved, as a first step in the fabrication of the sensor.

Proceedings Article | 22 May 2023 Poster + Paper

A computational study to produce a molecular imprinted polymer for gas sensing of the nerve agent simulant dimethyl methylphosphonate

James Disley, Guzman Gil-Ramirez, Jose Gonzalez-Rodriguez

Proceedings Volume 12327, 123271C (2023) https://doi.org/10.1117/12.2645112

KEYWORDS: Chemical weapons, Chemistry, Polymers, Nerve agents, 3D modeling, Sensors, Computational modeling

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The use of chemical warfare agents (CWAs) remains a real threat to public life, in order to safeguard and protect lives. Continues research and investment need to make into early warning systems. Within the scientific literature several sensors have been produced for the detection of CWAs and organophosphorus compounds with varying sensitivities and selectivity. Most sensors developed are unable to detect below the minimum risk level, rendering them ineffective for early warning systems. The use of molecularly imprinted polymers (MIPs) to increase the sensitivity of the sensor is a possible solution to this problem. For an MIP to be successful, the correct monomer must be selected that is complementary to the chosen template molecule. This study utilises computational chemistry for the identification of potential monomers complementary to the chosen template, for the fabrication of an MIP. Dimethyl methylphosphonate (DMMP) was used as the template for the MIP as the compound is a mimic for Sarin and is used heavily within the literature for the design of chemical warfare sensors. By investigating the polymerisation capabilities and interactions with the template, a suitable candidate can be selected without wasting time and resources. The chemical structures of the monomers and template were imported into Spartan and converted into a 3D model. Density functional theory (DFT) with the B3LYP/6-31G level was used to calculate the electronic binding energies with a 1 to 3 ratio of Chitosan to DMMP proving to be the most efficient option.

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