Theoretical DFT interpretation of infrared spectra of biologically active arabinogalactan sulphated derivatives
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ORIGINAL PAPER
Theoretical DFT interpretation of infrared spectra of biologically active arabinogalactan sulphated derivatives Aleksandr S. Kazachenko1 · Felix N. Tomilin2,3,4 · Anastasia A. Pozdnyakova2 · Natalia Yu. Vasilyeva1,2 · Yuriy N. Malyar1,2 · Svetlana A. Kuznetsova1 · Pavel V. Avramov5 Received: 27 December 2019 / Accepted: 23 May 2020 © Institute of Chemistry, Slovak Academy of Sciences 2020
Abstract Arabinogalactan (AG) and sulphated arabinogalactans which are products of chemical modification of arabinogalactan polysaccharide with anticoagulant properties were studied by experimental infrared (IR) spectroscopy combined with density functional theory simulations. Mutual analysis of experimental and theoretical IR frequencies indicates that the discrepancies between experiment and theory is caused by the influence of –OH groups, which led to the energy shift and broadening of the absorption IR bands. It was found that theoretical and experimental spectra correspond well within the 3000–4000 cm−1 spectral region. Addition of sulphur group in AG structure causes hydroxyl group to become accessible for further sulphation. The difference between experimental and theoretical IR frequencies of sulphated AG derivatives is greater than that of the parent arabinogalactan due to the increase in the number of possible isomers and conformers. Keywords Arabinogalactan · Sulphated arabinogalactan · FTIR-spectra · Molecular structure · Density functional theory
Introduction The polysaccharide availability in animals, plants, microorganisms and fungi tissues, their low toxicity, bioavailability and biodegradability make these biopolymers hold promise for drug development. The sulphate group availability in Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11696-020-01220-3) contains supplementary material, which is available to authorized users. * Aleksandr S. Kazachenko [email protected] 1
Institute of Chemistry and Chemical Technology SB RAS, FRC “Krasnoyarsk Science Center SB RAS”, 50/24 Akademgorodok, Krasnoyarsk 660036, Russia
2
Siberian Federal University, 79 Svobodny pr, Krasnoyarsk 660041, Russia
3
Kirensky Institute of Physics SB RAS, FRC “Krasnoyarsk Science Center SB RAS”, 50/38 Akademgorodok, Krasnoyarsk 660036, Russia
4
National Research Tomsk State University, Lenin Ave. 36, Tomsk 634050, Russia
5
Department of Chemistry and Green‑Nano Materials Research Center, Kyungpook National University, 80 Daehak‑ro, Buk‑gu, Daegu 41566, South Korea
polysaccharides may increase their specific and non-specific binding with a wide range of biologically important proteins. An important role in these interactions is played by both polysaccharide macromolecule structure (Nader et al. 2004) and possibly its conformation in solution (Becker et al. 2007), as well as the biopolymer molecular weight and the density distribution of the negative charge along its chain. Sulphated polysaccharides are also widespread in nature, such as in the tiss
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