TY  - JOUR
A1  - Monakhova, Yulia
A1  - Soboleva, Polina M.
A1  - Fedotova, Elena S.
A1  - Musina, Kristina T.
A1  - Burmistrova, Natalia A.
T1  - Quantum chemical calculations of IR spectra of heparin disaccharide subunits
JF  - Computational and Theoretical Chemistry
N2  - 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.
KW  - IR spectroscopy
KW  - Chemometrics
KW  - Quantum chemistry
KW  - Molecular modelling
KW  - Quality control
Y1  - 2022
SN  - 2210-271X
U6  - http://dx.doi.org/10.1016/j.comptc.2022.113891
VL  - 1217
IS  - Article number: 113891
PB  - Elsevier
CY  - New York, NY
ER  -