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Identification of Human Sialidase Inhibitors Using Three-Stage Virtual Screening of Natural Compounds

Research Article

Article Title: Identification of Human Sialidase Inhibitors Using Three-Stage Virtual Screening of Natural Compounds

Author: Anstasiia Mikhailova*, Elizaveta Pleshko, Aleksandra Utkina and Vasily Karagodin

Published Date: May 13, 2026

DOI: 10.26717/BJSTR.2026.65.010220

Abstract:

Human sialidases (neuraminidases) play a key role in the regulation of cellular processes, and their enzymatic activity is associated with inflammation, atherosclerosis, cancer, viral infections, lysosomal disorders. In this regard, a three-stage search for natural compounds that are potential inhibitors of human sialidase was conducted. At the first stage, the PubChem database was used, which helped to identify inhibitory activity in 36 compounds, 20 of which were flavonoids. At the second stage, these flavonoids were ranked using molecular docking according to their binding energy to the target (sialidase). Epicatechin-3-gallate demonstrated the best binding energy (−6.923 kcal/mol). At the third stage the four leading flavonoids were further subjected to PASS analysis in which their anti-inflammatory and other potential was verified. The structural features of the leading compounds and the prospects for identifying inhibitors among other classes of natural substances are discussed as well as the prospects for inclusion in the composition of nutraceuticals.

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