PLS and N-PLS based MIA-QSPR modeling of the photodegradation half-lives for polychlorinated biphenyl congeners

Jalili‐Jahani, Nasser; Fatehi, Azadeh; Zeraatkar, Ehsan

doi:10.1039/d0ra05231k

Cited by 2 publications

(1 citation statement)

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“…To do this, a quantitative structure-property relationship (QSPR) analysis of the ability of pteridines to generate 1 O 2 was performed. QSPR and machine learning are used in photochemistry to offer fruitful results and allow for the prediction of the maximum absorption wavelength [ 210 , 211 , 212 ], fluorescence intensity [ 213 , 214 ], photoinduced toxicity, photolysis rate constant, photolysis half-life, and quantum yield [ 215 , 216 , 217 ]. In addition to pterins, the analyzed dataset included flavins and lumazine.…”

Section: Interactions Of Pterins With Metalsmentioning

confidence: 99%

Insights into Molecular Structure of Pterins Suitable for Biomedical Applications

Buglak

Kapitonova

Vechtomova

et al. 2022

IJMS

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Pterins are an inseparable part of living organisms. Pterins participate in metabolic reactions mostly as tetrahydropterins. Dihydropterins are usually intermediates of these reactions, whereas oxidized pterins can be biomarkers of diseases. In this review, we analyze the available data on the quantum chemistry of unconjugated pterins as well as their photonics. This gives a comprehensive overview about the electronic structure of pterins and offers some benefits for biomedicine applications: (1) one can affect the enzymatic reactions of aromatic amino acid hydroxylases, NO synthases, and alkylglycerol monooxygenase through UV irradiation of H4pterins since UV provokes electron donor reactions of H4pterins; (2) the emission properties of H2pterins and oxidized pterins can be used in fluorescence diagnostics; (3) two-photon absorption (TPA) should be used in such pterin-related infrared therapy because single-photon absorption in the UV range is inefficient and scatters in vivo; (4) one can affect pathogen organisms through TPA excitation of H4pterin cofactors, such as the molybdenum cofactor, leading to its detachment from proteins and subsequent oxidation; (5) metal nanostructures can be used for the UV-vis, fluorescence, and Raman spectroscopy detection of pterin biomarkers. Therefore, we investigated both the biochemistry and physical chemistry of pterins and suggested some potential prospects for pterin-related biomedicine.

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