Quantum chemical calculations of IR spectra of heparin disaccharide subunits
- Heparin is a natural polysaccharide, which plays essential role in many biological processes. Alterations in building blocks can modify biological roles of commercial heparin products, due to significant changes in the conformation of the polymer chain. The variability structure of heparin leads to difficulty in quality control using different analytical methods, including infrared (IR) spectroscopy. In this paper molecular modelling of heparin disaccharide subunits was performed using quantum chemistry. The structural and spectral parameters of these disaccharides have been calculated using RHF/6-311G. In addition, over-sulphated chondroitin sulphate disaccharide was studied as one of the most widespread contaminants of heparin. Calculated IR spectra were analyzed with respect to specific structure parameters. IR spectroscopic fingerprint was found to be sensitive to substitution pattern of disaccharide subunits. Vibrational assignments of calculated spectra were correlated with experimental IR spectral bands of native heparin. Chemometrics was used to perform multivariate analysis of simulated spectral data.
| Author: | Yulia MonakhovaORCiD, Polina M. Soboleva, Elena S. Fedotova, Kristina T. Musina, Natalia A. Burmistrova |
|---|---|
| DOI: | https://doi.org/10.1016/j.comptc.2022.113891 |
| ISBN: | 2210-271X |
| Parent Title (English): | Computational and Theoretical Chemistry |
| Publisher: | Elsevier |
| Place of publication: | New York, NY |
| Document Type: | Article |
| Language: | English |
| Year of Completion: | 2022 |
| Date of the Publication (Server): | 2022/11/07 |
| Tag: | Chemometrics; IR spectroscopy; Molecular modelling; Quality control; Quantum chemistry |
| Volume: | 1217 |
| Issue: | Article number: 113891 |
| Link: | https://doi.org/10.1016/j.comptc.2022.113891 |
| Zugriffsart: | bezahl |
| Institutes: | FH Aachen / Fachbereich Chemie und Biotechnologie |
| collections: | Verlag / Elsevier |
