Journal of Osh State University. Medicine
Journal of Osh State University. Medicine
e-ISSN 1694-8831
DOI: 10.52754/16948831
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Theoretical approaches to the design of biologically active compounds based on carbohydrates for medical applications

Roza Sarymzakova, Asylkan Dzhumanazarova, Bermet Sarymzakova, Shafika Sulyamanova

Received 03.03.2025, Revised 15.05.2025, Accepted 16.06.2025

Abstract

The study aimed to formulate theoretical grounds for the targeted design of glycosylated biologically active molecules with predictable pharmacological properties. The study methodology was based on a theoretical and analytical approach using in silico modelling, including prediction of bioavailability, polar surface and gastrointestinal absorption, as well as assessment of molecular interactions of glycosylated compounds with pharmacologically relevant targets. The results indicate that glycosyl residues such as N-acetylglucosamine and sialic acid increase the polar surface of the molecule from 48.9 to 112.4 square angstroms, which contributes to more efficient hydrogen bonding with receptor proteins. At the same time, a decrease in the distribution coefficient for octanol and water from 3.4 to 1.8 was observed, indicating a decrease in lipophilicity and more favourable pharmacokinetics. The modelled glycosylated compounds demonstrated a high degree of absorption in the gastrointestinal tract, in contrast to non-glycosylated analogues. The binding energy of the glycosylated molecules to the hyaluronic acid receptor and Galectin-3 lectin was in the range of -8.5 to -9.1 kilocalories per mole, indicating high affinity and stability of the complex. In comparison, the corresponding parameters for unmodified compounds ranged from -5.9 to -7.3 kilocalories per mole. The analysis also revealed a decrease in potential cytotoxicity and an increase in selectivity of action due to targeted interaction with receptor proteins. The data obtained confirm the importance of glycosylation as a strategy to improve the bioavailability, specificity and therapeutic efficacy of the molecules under development. The results are of practical importance for the rational design of medicinal molecules in which glycosyl fragments are used as active pharmacophore elements that increase the selectivity, stability and bioavailability of therapeutic compounds


Keywords:

pharmacokinetics; molecular modelling; selectivity; receptor activity; biotargets; pharmacophore; bioavailability

https://doi.org/10.52754/16948645_2025_4(1)_48

Retrieved from Vol. 4, No. 1, 2025

Pages 48-59

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Suggested citation

APA
Sarymzakova, R., Dzhumanazarova, A., Sarymzakova, B., & Sulyamanova, Sh. (2025). Theoretical approaches to the design of biologically active compounds based on carbohydrates for medical applications. Journal of Osh State University. Medicine, 4(1), 48-59. https://doi.org/10.52754/16948645_2025_4(1)_48
Vancouver
Sarymzakova R, Dzhumanazarova A, Sarymzakova B, Sulyamanova Sh. Theoretical approaches to the design of biologically active compounds based on carbohydrates for medical applications. J Osh State Univ Med. 2025;4(1):48–59. doi:10.52754/16948645_2025_4(1)_48