Magnetic solid-phase extraction-based surface-enhanced Raman spectroscopy for label-free therapeutic drug monitoring of carbamazepine and clozapine in human serum

Feng, Jun; Zhou, Pei; Qin, Chunli; Chen, Ruijue; Chen, Qiying; Li, Lina; Chen, Jun; Cheng, Hao; Huang, Wenyi; Cao, Jinru

doi:10.1016/j.saa.2024.123924

Cited by 4 publications

(1 citation statement)

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“…Thus, we consider that our results related to the structure and conformations of the investigated compounds could be useful for docking studies and ligand-receptor interactions [8,9]. The predicted spectroscopic properties might also be of help for drug monitoring [10], for drug detection or for pharmaceutical research and development [11].…”

Section: Introductionmentioning

confidence: 95%

Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods

Crișan,

Stan,

Chiș

2024

Molecules

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Tumor hypoxia plays an important role in the clinical management and treatment planning of various cancers. The use of 2-nitroimidazole-based radiopharmaceuticals has been the most successful for positron emission tomography (PET) and single photon emission computed tomography (SPECT) imaging probes, offering noninvasive means to assess tumor hypoxia. In this study we performed detailed computational investigations of the most used compounds for PET imaging, focusing on those derived from 2-nitroimidazole: fluoromisonidazole (FMISO), fluoroazomycin arabinoside (FAZA), fluoroetanidazole (FETA), fluoroerythronitroimidazole (FETNIM) and 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (EF5). Conformational analysis, structural parameters, vibrational IR and Raman properties (within both harmonic and anharmonic approximations), as well as the NMR shielding tensors and spin-spin coupling constants were obtained by density functional theory (DFT) calculations and then correlated with experimental findings, where available. Furthermore, time-dependent DFT computations reveal insight into the excited states of the compounds. Our results predict a significant change in the conformational landscape of most of the investigated compounds when transitioning from the gas phase to aqueous solution. According to computational data, the 2-nitroimidazole moiety determines to a large extent the spectroscopic properties of its derivatives. Due to the limited structural information available in the current literature for the investigated compounds, the findings presented herein deepen the current understanding of the electronic structures of these five radiopharmaceuticals.

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