TY  - JOUR
AB  - In the research presented in this manuscript, an intricate study has been carried out on the interaction of zinc ions with the hen egg white lysozyme (HEWL) protein. Utilizing a spectroscopic technique, the alterations that arise due to the binding of Zn2+ to the HEWL were scrutinized, underscoring the paramount significance of deprotonated carboxyl and thiol groups in the process of binding. The binding phenomena were substantiated using capillary electrophoresis integrated with inductively coupled plasma mass spectrometry (CE-ICP-MS). Further spectrometric assessments (MALDI-TOF MS and FT-ICR-MS) shed light on the direct interaction of zinc ions with the functional groups of the protein. Importantly, high-resolution FT-ICR-MS techniques elucidated the capability of a single protein molecule to bind to multiple zinc ions. The empirically derived spectroscopic data received additional confirmation via a molecular docking study of the Zn2+ binding process, which highlighted a substantial affinity between the predicted 3D model of zinc-lysozyme complexes. Predominantly, the interaction between the bound entities was observed at the cysteine residues. Lastly, the conducted antimicrobial tests revealed that the zinc-lysozyme complexes manifest an inhibitory effect against bacterial (E. coli and S. aureus) and yeast (C. albicans) strains.
AU  - Rogowska, A.*
AU  - Król-Górniak, A.*
AU  - Railean, V.*
AU  - Kanawati, B.
AU  - Schmitt-Kopplin, P.
AU  - Michalke, B.
AU  - Sugajski, M.*
AU  - Pomastowski, P.*
AU  - Buszewski, B.*
C1  - 68186
C2  - 54879
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, England
TI  - Deciphering the complexes of zinc ions and hen egg white lysozyme: Instrumental analysis, molecular docking, and antimicrobial assessment.
JO  - Spectrochim. Acta A
VL  - 305
PB  - Pergamon-elsevier Science Ltd
PY  - 2024
SN  - 1386-1425
ER  - 

TY  - JOUR
AB  - A possibility to accurately predict the absorption maximum wavelength of BODIPYs was investigated. We found that previously reported models had a low accuracy (40–57 nm) to predict BODIPYs due to the limited dataset sizes and/or number of BODIPYs (few hundreds). New models developed in this study were based on data of 6000-plus fluorescent dyes (including 4000-plus BODIPYs) and the deep neural network architecture. The high prediction accuracy (five-fold cross-validation room mean squared error (RMSE) of 18.4 nm) was obtained using a consensus model, which was more accurate than individual models. This model provided the excellent accuracy (RMSE of 8 nm) for molecules previously synthesized in our laboratory as well as for prospective validation of three new BODIPYs. We found that solvent properties did not significantly influence the model accuracy since only few BODIPYs exhibited solvatochromism. The analysis of large prediction errors suggested that compounds able to have intermolecular interactions with solvent or salts were likely to be incorrectly predicted. The consensus model is freely available at https://ochem.eu/article/134921 and can help the other researchers to accelerate design of new dyes with desired properties.
AU  - Ksenofontov, A.A.*
AU  - Lukanov, M.M.*
AU  - Bocharov, P.S.*
AU  - Berezin, M.B.*
AU  - Tetko, I.V.
C1  - 63553
C2  - 51585
TI  - Deep neural network model for highly accurate prediction of BODIPYs absorption.
JO  - Spectrochim. Acta A
VL  - 267
IS  - 2
PY  - 2022
SN  - 1386-1425
ER  - 

TY  - JOUR
AB  - Since the introduction of a benchtop vacuum ultraviolet (VUV) absorption spectroscope with an increased wavelength range towards to the high energetic ultraviolet radiation, gas chromatography coupled to VUV has been proven a powerful tool in several fields of application such as petroleomics, permanent gas analytic, pesticide analytic and many more. In this study, the potential of GC-VUV for investigations was examined, focusing on drug-and explosive precursors as well as chemical warfare simulants. The ability of VUV absorption spectra to differentiate isomers is presented, among others for nitroaromatics. In addition, the limit of detection for target compounds was determined to 0.7 ng absolute on column. Furthermore, non-negative matrix factorization (NMF) was successfully implemented as alternative deconvolution approach and evaluated for the deconvolution of unknown substances. In comparison, the spectral library-based deconvolution was applied to a standard mixture and a simulated case study. The results reveal that the NMF is a useful additional tool for deconvolution because, unlike library-based deconvolution, it allows to investigate unknown substances as well.
AU  - Reiss, R.*
AU  - Gruber, B.
AU  - Klingbeil, S.*
AU  - Gröger, T.M.
AU  - Ehlert, S.*
AU  - Zimmermann, R.
C1  - 55948
C2  - 46680
CY  - The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1gb, England
SP  - 129-134
TI  - Evaluation and application of gas chromatography - vacuum ultraviolet spectroscopy for drug- and explosive precursors and examination of non-negative matrix factorization for deconvolution.
JO  - Spectrochim. Acta A
VL  - 219
PB  - Pergamon-elsevier Science Ltd
PY  - 2019
SN  - 1386-1425
ER  -