Spectral properties of triphenyltin chloride toxin and its detectivity by SERS: Theory and experiment

Pankin, Dmitrii; Мартынова, Н. А.; Smirnov, M. B.; Manshina, Alina

doi:10.1016/j.saa.2020.118933

Cited by 11 publications

(4 citation statements)

References 27 publications

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“…[43] The B3LYP hybrid functional with the Pople type triple-zeta split valence basis with polarization functions 6-311G(2d,p) was chosen as a calculation method. As shown earlier in a number of papers, [44][45][46] this approach allows us to predict accurately the vibrational properties of aromatic and polycyclic molecules. For the studied molecules, at the initial stage, the geometry optimization of the molecule was performed until the convergence conditions for the maximum and RMS values of atomic displacements and forces were met.…”

Section: Dft Studymentioning

confidence: 85%

Vinyl Phosphonates as Photopharmacological Agents: Laser‐Induced Cis‐Trans Isomerization and Butyrylcholinesterase Activity

Bikbaeva,

Egorova,

Sonin

et al. 2023

ChemPhotoChem

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Photoswitchable molecules are highly requested compounds in various fields and, in particular, biomedicine. The urgent modern task of photopharmacology (an emerging approach in medicine) is the design of molecules that have both photoswitchable and bioactive properties. In this study, we present vinyl phosphonates – diene compounds with ethyl and isopropyl substituents on the phosphonate group. Both compounds demonstrated laser‐induced cis‐trans isomerization via a C=C bond after irradiation at 266 nm. The photoisomerization quantum yield was 17 % and 20 % for compounds with ethyl and isopropyl groups, respectively. The main advantage of the presented vinyl phosphonates is their bioactivity, unlike other photoswitchable molecules. Rather efficient butyrylcholinesterase inhibition by both presented compounds was demonstrated by IPC‐Micro analysis. The notable butyrylcholinesterase inhibition increase by 5 and 9 times was found for the vinyl phosphonates after laser irradiation. Such a sizeable difference in inhibition values for different isomeric states is a critical factor, which opens the way toward promising applications of vinyl phosphonates as photopharmacological agents.

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Section: Dft Studymentioning

confidence: 85%

Vinyl Phosphonates as Photopharmacological Agents: Laser‐Induced Cis‐Trans Isomerization and Butyrylcholinesterase Activity

Bikbaeva,

Egorova,

Sonin

et al. 2023

ChemPhotoChem

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“…When comparing the spectra of Hybrid1 and Hybrid4 before and after irradiation (Figure 10), a number of simultaneous changes in the peak intensities can be noted. Their interpretation is based on the studies reported elsewhere [9,10,15,42,44]. After laser irradiation, there is a lower absorption for the following peaks: 1750 and 1768 cm −1 (v(C=O) in COO groups), 1500 cm −1 (δ(NCH) and δ(CCH) in the benzene ring), 1288 cm −1 (v(P=O) in the PO 3 group and v(C-O) inside the COO groups), 1028 and 860 cm −1 (v(C-O), δ(OCO) in and near COO groups and ρ(CH 3 )).…”

Section: Laser Irradiation and Characterization Of Cqd@pham Hybridsmentioning

confidence: 99%

All-in-One Photoactivated Inhibition of Butyrylcholinesterase Combined with Luminescence as an Activation and Localization Indicator: Carbon Quantum Dots@Phosphonate Hybrids

Bikbaeva,

Pilip,

Egorova

et al. 2023

Nanomaterials

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Photopharmacology is a booming research area requiring a new generation of agents possessing simultaneous functions of photoswitching and pharmacophore. It is important that any practical implementation of photopharmacology ideally requires spatial control of the medicinal treatment zone. Thus, advances in the study of substances meeting all the listed requirements will lead to breakthrough research in the coming years. In this study, CQDs@phosphonate nanohybrids are presented for the first time and combine biocompatible and nontoxic luminescent carbon quantum dots (CQDs) with photoactive phosphonate enabling inhibition of butyrylcholinesterase (BChE), which is a prognostic marker of numerous diseases. The conjunction of these components in hybrids maintains photoswitching and provides enhancement of BChE inhibition. After laser irradiation with a wavelength of 266 nm, CQDs@phosphonate hybrids demonstrate a drastic increase of butyrylcholinesterase inhibition from 38% up to almost 100% and a simultaneous luminescence decrease. All the listed hybrid properties are demonstrated not only for in vitro experiments but also for complex biological samples, i.e., chicken breast. Thus, the most important achievement is the demonstration of hybrids characterized by a remarkable combination of all-in-one properties important for photopharmacology: (i) bioactivity toward butyrylcholinesterase inhibition, (ii) strong change of inhibition degree as a result of laser irradiation, luminescence as an indicator of (iii) bioactivity state, and of (iv) spatial localization on the surface of a sample.

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“…At the same time, optical spectroscopy methods have a number of advantages associated with a sufficiently high sensitivity to the structure of the studied substances, the possibility for resonant identification of biodamage by specific pigments (their presence or absence), the possibility of predicting the optical properties of fungal metabolites using density functional theory (DFT) methods and the relative simplicity and low cost of implementing devices based on practice, as well as the relatively quick analysis [ 14 , 15 , 16 , 17 , 18 , 19 ]. Moreover, the application of chemometric techniques allows one to identify implicit dependencies, reduce the data dimensions and highlight the higher-impact spectral regions.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Spectroscopic Peculiarities of Ergot-Infected Winter Wheat Grains

Pankin,

Povolotckaia,

Borisov

et al. 2023

Foods

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Wheat has played an important role in human agriculture since ancient times. Increasing rates of processed wheat product fabrication require more and more laboratory studies of product quality. This, in turn, requires the use, in production and in field conditions, of sufficiently accurate, fast and relatively low-cost quality control methods, including the detection of fungal diseases. One of the most widespread fungal diseases of wheat in the world is ergot caused by the fungi genus Claviceps. Optical methods are promising for this disease identification due to the relative ease of implementation and the possibility of performing fast analyses in large volumes. However, for application in practice, it is necessary to identify and substantiate characteristic spectral markers that make it possible to judge the sample contamination. In this regard, within the framework of this study, the methods of IR absorption spectroscopy in the MIR region and reflection spectroscopy in the UV-vis-NIR ranges, as well as luminescence spectroscopy, were used to study ergot-infected grains of winter wheat of the “Moskovskaya 56” cultivar. To justify the choice of the most specific spectral ranges, the methods of chemometric analysis with supervised classification, namely PCA-LDA and PCA-SVM, were applied. The possibility of separating infected grains according to the IR absorption, reflection spectra in the UV-vis-NIR ranges and visible luminescence spectra was tested.

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Spectral properties of triphenyltin chloride toxin and its detectivity by SERS: Theory and experiment

Cited by 11 publications

References 27 publications

Vinyl Phosphonates as Photopharmacological Agents: Laser‐Induced Cis‐Trans Isomerization and Butyrylcholinesterase Activity

Vinyl Phosphonates as Photopharmacological Agents: Laser‐Induced Cis‐Trans Isomerization and Butyrylcholinesterase Activity

All-in-One Photoactivated Inhibition of Butyrylcholinesterase Combined with Luminescence as an Activation and Localization Indicator: Carbon Quantum Dots@Phosphonate Hybrids

Investigation of Spectroscopic Peculiarities of Ergot-Infected Winter Wheat Grains

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